       The date today is 21-jun-02.  Your license expires on 15-jul-07.

 ------------------------  COPYRIGHT NOTICE  ---------------------------------
                   Los Alamos National Laboratory
 This program was prepared by the Regents of the University of California at
 Los Alamos National Laboratory (the University) under  Contract No. 
 W-7405-ENG-36 with the U.S. Department of Energy (DOE).  The University has 
 certain rights in the program pursuant to the contract and the program should
 not be copied or distributed outside your organization.  All rights in the 
 program are reserved by the DOE and the University.  Neither the U.S. 
 Government nor the University makes any warranty, express or implied, or 
 assumes any liability or responsibility for the use of this software.

        *******************************************************
        *                  --- SOLVE ---                      *
        *                                                     *
        *    Automated structure solution for MAD and MIR     *
        *                                                     *
        *  Please type "solvehelp" for on-line help   *
        *      or see "http://solve.lanl.gov"         *
        *******************************************************

               (version 2.03 of 19-Jun-2002 / Size =  6)
   Tom Terwilliger, Los Alamos National Laboratory, "terwilliger@LANL.gov"

 Dataset title: 5-wavelength 2-ano scatterer MAD dataset   !  a title for th

 Space group number is:            5
 Space group name from file name is: c2        
 Rescaling standard dataset to put it on approximate absolute scale.  NRES = 
         100;  <F**2> expected =    98000.00    
 ;  <F**2> observed in lowest resolution shell =    441330.4    
   ... Scale factor =   0.2220559    
 
 --------------------------------------------------
 
  *** Analysis of this scaled MAD data set *** 
 
  Fbar,sigma,Delano,sigma for            3 wavelengths written to:
 mad_fbar.scl                                                                   
  
 
  F+,sigma,F-,sigma for            3 wavelengths written to:
 mad_fpfm.scl                                                                   
  
 
  ** Completeness of Fbar data at each wavelength: ** 
 
 
 
 Completeness of dataset            1  ( F >    2.000000     * sigma)
 Wavelength #  1        ! a label for this wavelength                           
  
 Reflections observed:

                    Possible  Found     % complete
 shell     dmin

    1     6.000       239       239     100.0
    2     4.500       317       316      99.7
    3     4.200       120       120     100.0
    4     3.975       120       120     100.0
    5     3.750       155       155     100.0
    6     3.600       112       112     100.0
    7     3.450       143       143     100.0
    8     3.300       172       172     100.0
    9     3.150       190       190     100.0
   10     3.000       254       254     100.0

 total               1822      1821      99.9
 
 
 Completeness of dataset            2  ( F >    2.000000     * sigma)
 set 2                                                                          
  
 Reflections observed:

                    Possible  Found     % complete
 shell     dmin

    1     6.000       239       238      99.6
    2     4.500       317       317     100.0
    3     4.200       120       120     100.0
    4     3.975       120       120     100.0
    5     3.750       155       154      99.4
    6     3.600       112       112     100.0
    7     3.450       143       143     100.0
    8     3.300       172       172     100.0
    9     3.150       190       190     100.0
   10     3.000       254       253      99.6

 total               1822      1819      99.8
 
 
 Completeness of dataset            3  ( F >    2.000000     * sigma)
 set 3                                                                          
  
 Reflections observed:

                    Possible  Found     % complete
 shell     dmin

    1     6.000       239       238      99.6
    2     4.500       317       316      99.7
    3     4.200       120       120     100.0
    4     3.975       120       120     100.0
    5     3.750       155       154      99.4
    6     3.600       112       112     100.0
    7     3.450       143       143     100.0
    8     3.300       172       172     100.0
    9     3.150       190       189      99.5
   10     3.000       254       254     100.0

 total               1822      1818      99.8
 
  ** R-factors for F-bar data dispersive  differences **
 
 
 Dispersive differences lambda            2 - lambda            1
  (Delta f-prime =    6.900000     )


 Differences by shell:

  shell   dmin    nobs      Fbar      R     scale    SIGNAL  NOISE   S/N

    1     6.000   235     218.292     0.038   0.999   2.96   9.85   0.30
    2     4.500   315     204.733     0.037   1.001   4.89   8.42   0.58
    3     4.200   120     194.759     0.038   1.002   4.71   8.01   0.59
    4     3.975   120     172.426     0.041   1.001   5.52   7.15   0.77
    5     3.750   153     169.324     0.037   1.001   3.90   6.97   0.56
    6     3.600   111     149.382     0.035   0.999   2.29   6.20   0.37
    7     3.450   143     129.284     0.041   1.000   3.90   5.35   0.73
    8     3.300   169     126.829     0.037   0.999   2.98   5.29   0.56
    9     3.150   189     121.542     0.038   1.000   2.51   5.06   0.50
   10     3.000   253     115.758     0.042   1.000   3.75   4.76   0.79

 Total:          1808     162.898     0.038   1.000   3.88   7.06   0.57

 Recommended resolution cut-off =    3.00

 
 
 Dispersive differences lambda            3 - lambda            1
  (Delta f-prime =    8.250000     )


 Differences by shell:

  shell   dmin    nobs      Fbar      R     scale    SIGNAL  NOISE   S/N

    1     6.000   235     220.219     0.041   0.999   4.39   9.93   0.44
    2     4.500   311     201.250     0.039   1.002   5.88   8.18   0.72
    3     4.200   119     192.828     0.037   1.002   4.16   7.86   0.53
    4     3.975   120     172.426     0.047   1.001   7.33   7.24   1.01
    5     3.750   151     167.118     0.036   1.001   3.07   6.92   0.44
    6     3.600   110     147.967     0.042   0.999   4.45   6.20   0.72
    7     3.450   142     128.235     0.048   1.000   5.50   5.22   1.05
    8     3.300   170     129.078     0.042   0.998   4.16   5.50   0.76
    9     3.150   189     121.403     0.045   0.999   4.46   5.02   0.89
   10     3.000   253     115.758     0.050   0.999   5.27   4.79   1.10

 Total:          1800     162.152     0.042   1.000   5.02   7.02   0.77

 Recommended resolution cut-off =    3.00

 
 
 Dispersive differences lambda            3 - lambda            2
  (Delta f-prime =    1.350000     )


 Differences by shell:

  shell   dmin    nobs      Fbar      R     scale    SIGNAL  NOISE   S/N

    1     6.000   233     216.041     0.026   1.000   0.00   8.85   0.00
    2     4.500   312     202.338     0.027   1.000   0.00   7.64   0.00
    3     4.200   119     191.613     0.026   1.001   0.00   7.29   0.00
    4     3.975   119     172.926     0.028   1.001   0.00   6.55   0.00
    5     3.750   153     168.096     0.028   1.000   0.00   6.30   0.00
    6     3.600   110     149.823     0.026   1.000   0.00   5.66   0.00
    7     3.450   140     127.505     0.028   1.000   0.00   4.86   0.00
    8     3.300   169     127.806     0.029   1.000   0.00   5.01   0.00
    9     3.150   185     120.070     0.027   1.000   0.00   4.53   0.00
   10     3.000   250     113.895     0.028   0.999   0.00   4.23   0.00

 Total:          1790     161.555     0.027   1.000   0.00   6.40   0.00

 Recommended resolution cut-off =    3.00

 
 
 Anomalous differences lambda            1 (f" =    3.400000    )


 Differences by shell:

  shell   dmin    nobs      Fbar      R     scale    SIGNAL  NOISE   S/N

    1     6.000   230     212.804     0.045   1.000   0.00  12.88   0.00
    2     4.500   309     200.629     0.047   1.000   5.45  11.35   0.48
    3     4.200   119     193.702     0.049   0.999   5.39  11.00   0.49
    4     3.975   117     167.878     0.045   1.001   3.01   9.73   0.31
    5     3.750   151     166.939     0.048   1.000   3.89   9.50   0.41
    6     3.600   108     145.073     0.044   1.001   2.66   8.24   0.32
    7     3.450   140     125.852     0.054   1.000   5.33   7.07   0.75
    8     3.300   168     127.932     0.051   1.000   3.86   7.44   0.52
    9     3.150   186     119.590     0.054   1.000   4.67   6.81   0.69
   10     3.000   243     110.735     0.045   0.999   0.76   6.22   0.12

 Total:          1771     159.668     0.048   1.000   3.84   9.47   0.39

 Recommended resolution cut-off =    3.00

 
 
 Anomalous differences lambda            2 (f" =    4.800000    )


 Differences by shell:

  shell   dmin    nobs      Fbar      R     scale    SIGNAL  NOISE   S/N

    1     6.000   228     207.863     0.051   1.002   7.28  12.31   0.59
    2     4.500   308     200.355     0.048   1.001   5.25  11.36   0.46
    3     4.200   114     185.301     0.045   0.999   1.64  10.61   0.15
    4     3.975   118     172.439     0.045   0.999   0.00   9.98   0.00
    5     3.750   151     165.434     0.053   0.999   6.50   9.36   0.69
    6     3.600   110     149.584     0.056   0.999   6.50   8.52   0.76
    7     3.450   136     124.833     0.052   0.999   4.27   7.09   0.60
    8     3.300   165     125.182     0.057   1.000   4.72   7.22   0.65
    9     3.150   187     120.329     0.052   1.000   3.86   6.88   0.56
   10     3.000   252     114.417     0.057   1.000   5.46   6.48   0.84

 Total:          1769     158.833     0.051   1.000   5.22   9.36   0.56

 Recommended resolution cut-off =    3.00

 
 
 Anomalous differences lambda            3 (f" =    2.860000    )


 Differences by shell:

  shell   dmin    nobs      Fbar      R     scale    SIGNAL  NOISE   S/N

    1     6.000   230     211.929     0.040   1.001   0.00  12.59   0.00
    2     4.500   306     198.780     0.041   1.000   0.00  11.32   0.00
    3     4.200   116     188.006     0.044   1.000   0.00  10.72   0.00
    4     3.975   115     164.633     0.048   1.000   3.87   9.43   0.41
    5     3.750   147     163.690     0.043   1.001   0.00   9.26   0.00
    6     3.600   109     146.672     0.049   1.000   4.00   8.36   0.48
    7     3.450   137     121.794     0.048   1.001   3.33   6.88   0.48
    8     3.300   164     123.569     0.047   1.000   3.33   7.11   0.47
    9     3.150   184     119.659     0.047   0.999   3.29   6.82   0.48
   10     3.000   247     112.813     0.049   1.000   3.83   6.38   0.60

 Total:          1755     157.946     0.044   1.000   0.00   9.33   0.27

 Recommended resolution cut-off =    3.00

 
 ANALYZE_MAD:  Run MADMRG and MADBST on MAD data to get ready for SOLVE
 

Correlation of anomalous differences at different wavelengths.
(You should probably cut your data off at the resolution where 
 this drops below about 0.3. A good dataset has correlation
 between peak and remote of at least 0.7 overall. Data with
 correlations below about 0.5 probably are not contributing much.)

           CORRELATION FOR
           WAVELENGTH PAIRS 
 DMIN    1 VS 2   1 VS 3   2 VS 3

 6.00     0.26     0.01     0.11
 4.50     0.12     0.18     0.28
 4.20     0.32     0.14     0.13
 3.98     0.30     0.05     0.14
 3.75     0.40     0.21     0.24
 3.60     0.44     0.30     0.33
 3.45     0.29     0.24     0.30
 3.30     0.44     0.19     0.23
 3.15     0.37     0.16     0.31
 3.00     0.32     0.28     0.28

 ALL      0.28     0.15     0.22



 
 Final refined values of fprime and fdoubleprime

 Form factors at lambda =   0.9000
 f-prime =  -1.60
 f"      =   3.40


 Form factors at lambda =   0.9794
 f-prime =  -8.50
 f"      =   4.80


 Form factors at lambda =   0.9797
 f-prime =  -9.85
 f"      =   2.86

 Fa Patterson from MADBST to be written to:
 patterson.patt                                                                 
  
 
 Script file suitable for running SOLVE written to:
 solve_mad.script
 
 Datafile for SOLVE with MADMRG-compressed dataset
  ("Fnat",sig,"Fder",sig,"Delano",sig,iso diffs, ano diffs,
  <Fhcos>, <Fhsin> from MADBST) is:
 solve.data                                                                     
  
 
 
 ----------NEW DATASET BEGINS HERE---------------
 
 Rescaling standard dataset to put it on approximate absolute scale.  NRES = 
         100;  <F**2> expected =    98000.00    
 ;  <F**2> observed in lowest resolution shell =    432066.8    
   ... Scale factor =   0.2268168    
 
 --------------------------------------------------
 
  *** Analysis of this scaled MAD data set *** 
 
  Fbar,sigma,Delano,sigma for            3 wavelengths written to:
 mad_fbar.scl_2                                                                 
  
 
  F+,sigma,F-,sigma for            3 wavelengths written to:
 mad_fpfm.scl                                                                   
  
 
  ** Completeness of Fbar data at each wavelength: ** 
 
 
 
 Completeness of dataset            1  ( F >    2.000000     * sigma)
 Wavelength #  1         ! a label for this wavelength                          
  
 Reflections observed:

                    Possible  Found     % complete
 shell     dmin

    1     6.000       239       239     100.0
    2     4.500       317       317     100.0
    3     4.200       120       120     100.0
    4     3.975       120       120     100.0
    5     3.750       155       155     100.0
    6     3.600       112       112     100.0
    7     3.450       143       143     100.0
    8     3.300       172       172     100.0
    9     3.150       190       189      99.5
   10     3.000       254       254     100.0

 total               1822      1821      99.9
 
 
 Completeness of dataset            2  ( F >    2.000000     * sigma)
 set 2                                                                          
  
 Reflections observed:

                    Possible  Found     % complete
 shell     dmin

    1     6.000       239       239     100.0
    2     4.500       317       317     100.0
    3     4.200       120       120     100.0
    4     3.975       120       120     100.0
    5     3.750       155       155     100.0
    6     3.600       112       112     100.0
    7     3.450       143       143     100.0
    8     3.300       172       172     100.0
    9     3.150       190       190     100.0
   10     3.000       254       254     100.0

 total               1822      1822     100.0
 
 
 Completeness of dataset            3  ( F >    2.000000     * sigma)
 set 3                                                                          
  
 Reflections observed:

                    Possible  Found     % complete
 shell     dmin

    1     6.000       239       237      99.2
    2     4.500       317       317     100.0
    3     4.200       120       120     100.0
    4     3.975       120       120     100.0
    5     3.750       155       154      99.4
    6     3.600       112       111      99.1
    7     3.450       143       143     100.0
    8     3.300       172       172     100.0
    9     3.150       190       190     100.0
   10     3.000       254       254     100.0

 total               1822      1818      99.8
 
  ** R-factors for F-bar data dispersive  differences **
 
 
 Dispersive differences lambda            2 - lambda            1
  (Delta f-prime =    4.000000     )


 Differences by shell:

  shell   dmin    nobs      Fbar      R     scale    SIGNAL  NOISE   S/N

    1     6.000   234     220.459     0.031   1.000   0.00   9.86   0.00
    2     4.500   314     204.968     0.031   1.000   0.00   8.48   0.00
    3     4.200   119     194.802     0.032   1.000   1.01   7.91   0.13
    4     3.975   119     171.577     0.031   1.000   0.00   7.31   0.00
    5     3.750   152     170.645     0.031   0.999   0.00   7.10   0.00
    6     3.600   111     150.960     0.026   1.000   0.00   6.10   0.00
    7     3.450   142     128.456     0.033   1.000   0.82   5.23   0.16
    8     3.300   170     130.331     0.035   1.000   1.94   5.55   0.35
    9     3.150   186     122.989     0.030   0.999   0.00   5.01   0.00
   10     3.000   251     116.377     0.033   1.000   0.00   4.88   0.00

 Total:          1798     163.918     0.031   1.000   0.00   7.10   0.05

 Recommended resolution cut-off =    3.00

 
 
 Dispersive differences lambda            3 - lambda            1
  (Delta f-prime =    9.300000     )


 Differences by shell:

  shell   dmin    nobs      Fbar      R     scale    SIGNAL  NOISE   S/N

    1     6.000   236     219.964     0.059   1.001  12.72   9.57   1.33
    2     4.500   315     206.139     0.050   1.002   9.92   8.44   1.17
    3     4.200   120     196.811     0.047   1.001   8.56   8.09   1.06
    4     3.975   120     172.950     0.058   1.000   9.98   7.38   1.35
    5     3.750   153     173.235     0.053   0.999   8.83   7.17   1.23
    6     3.600   111     150.666     0.059   0.999   9.10   6.12   1.49
    7     3.450   142     128.456     0.059   1.000   7.85   5.22   1.50
    8     3.300   171     130.546     0.067   0.999   9.18   5.45   1.68
    9     3.150   189     123.545     0.057   1.000   7.59   5.04   1.51
   10     3.000   253     117.263     0.063   1.001   7.90   4.87   1.62

 Total:          1810     164.656     0.056   1.000   9.43   7.06   1.39

 Recommended resolution cut-off =    3.00

 
 
 Dispersive differences lambda            3 - lambda            2
  (Delta f-prime =    5.300000     )


 Differences by shell:

  shell   dmin    nobs      Fbar      R     scale    SIGNAL  NOISE   S/N

    1     6.000   234     215.847     0.055   1.000  11.13   9.44   1.18
    2     4.500   315     205.911     0.046   1.002   8.80   8.50   1.04
    3     4.200   120     196.278     0.046   1.001   7.76   8.03   0.97
    4     3.975   120     173.211     0.047   1.000   6.60   7.57   0.87
    5     3.750   153     172.440     0.045   1.000   6.51   7.09   0.92
    6     3.600   110     148.897     0.052   0.999   7.72   6.00   1.29
    7     3.450   143     129.841     0.055   1.000   6.87   5.23   1.31
    8     3.300   171     130.752     0.054   1.000   6.54   5.55   1.18
    9     3.150   188     121.859     0.050   1.000   5.63   5.03   1.12
   10     3.000   252     117.289     0.053   1.000   5.95   4.84   1.23

 Total:          1806     163.822     0.050   1.001   7.73   7.05   1.12

 Recommended resolution cut-off =    3.00

 
 
 Anomalous differences lambda            1 (f" =    2.500000    )


 Differences by shell:

  shell   dmin    nobs      Fbar      R     scale    SIGNAL  NOISE   S/N

    1     6.000   232     220.748     0.038   0.999   0.00  13.44   0.00
    2     4.500   306     199.657     0.043   1.000   0.00  11.31   0.00
    3     4.200   117     193.802     0.041   0.999   0.00  11.02   0.00
    4     3.975   117     167.317     0.038   1.000   0.00   9.64   0.00
    5     3.750   152     168.877     0.046   1.001   3.65   9.67   0.38
    6     3.600   110     149.233     0.047   0.999   2.37   8.43   0.28
    7     3.450   140     126.532     0.043   1.000   0.00   7.22   0.00
    8     3.300   168     128.829     0.047   1.000   2.10   7.50   0.28
    9     3.150   185     120.834     0.043   1.000   1.40   6.86   0.20
   10     3.000   247     113.843     0.045   0.999   1.46   6.46   0.23

 Total:          1774     161.486     0.042   1.000   0.00   9.61   0.13

 Recommended resolution cut-off =    3.00

 
 
 Anomalous differences lambda            2 (f" =    4.500000    )


 Differences by shell:

  shell   dmin    nobs      Fbar      R     scale    SIGNAL  NOISE   S/N

    1     6.000   227     209.159     0.048   1.001   4.27  12.50   0.34
    2     4.500   308     200.607     0.047   0.999   5.26  11.34   0.46
    3     4.200   117     193.860     0.046   0.999   0.00  11.06   0.00
    4     3.975   114     163.669     0.045   1.000   0.00   9.43   0.00
    5     3.750   150     168.924     0.051   1.001   5.50   9.66   0.57
    6     3.600   112     151.334     0.059   1.000   7.47   8.60   0.87
    7     3.450   142     129.533     0.059   1.000   5.72   7.36   0.78
    8     3.300   167     126.664     0.058   1.001   5.83   7.33   0.80
    9     3.150   184     119.987     0.054   1.001   5.27   6.84   0.77
   10     3.000   247     113.992     0.058   1.000   5.36   6.48   0.83

 Total:          1768     159.884     0.051   1.000   5.04   9.44   0.56

 Recommended resolution cut-off =    3.00

 
 
 Anomalous differences lambda            3 (f" =    1.500000    )


 Differences by shell:

  shell   dmin    nobs      Fbar      R     scale    SIGNAL  NOISE   S/N

    1     6.000   229     208.808     0.042   1.003   0.00  12.25   0.00
    2     4.500   307     201.333     0.041   1.001   0.00  11.49   0.00
    3     4.200   115     188.873     0.044   1.001   0.00  10.80   0.00
    4     3.975   115     165.566     0.049   0.999   4.91   9.45   0.52
    5     3.750   148     168.540     0.043   1.000   0.00   9.59   0.00
    6     3.600   109     147.247     0.050   0.999   4.42   8.40   0.53
    7     3.450   139     125.457     0.049   1.000   3.96   7.14   0.55
    8     3.300   168     127.889     0.049   1.000   4.32   7.38   0.59
    9     3.150   183     120.419     0.046   0.999   2.60   6.89   0.38
   10     3.000   248     115.078     0.048   0.999   3.02   6.59   0.46

 Total:          1761     159.501     0.045   1.000   1.09   9.40   0.27

 Recommended resolution cut-off =    3.00

 
 ANALYZE_MAD:  Run MADMRG and MADBST on MAD data to get ready for SOLVE
 
 
 Final refined values of fprime and fdoubleprime

 Form factors at lambda =   1.7400
 f-prime =  -9.00
 f"      =   2.50


 Form factors at lambda =   1.7365
 f-prime =  -5.00
 f"      =   4.50


 Form factors at lambda =   0.9797
 f-prime =   0.30
 f"      =   1.50

 Fa Patterson from MADBST to be written to:
 patterson.patt_2                                                               
  
 
 Script file suitable for running SOLVE written to:
 solve_mad.script
 
 Datafile for SOLVE with MADMRG-compressed dataset
  ("Fnat",sig,"Fder",sig,"Delano",sig,iso diffs, ano diffs,
  <Fhcos>, <Fhsin> from MADBST) is:
 solve.data_2                                                                   
  
 
 ------------------------------------------------
 
 Combining a total of            0 MIR and           2
  MAD datasets to form a composite dataset 
 
 
 ----------NEW DATASET BEGINS HERE---------------
 
  ****   SOLVE:  Solutions to MIR or SIR datasets  ******

 Derivatives considered:              3  (NSET)
 Cross-vectors tested in HASSP:       6  (ICRMAX, DEFAULT=20)
 HASSP solutions saved per deriv:    30  (NTOPHASSP, DEFAULT=30)
 Fourier peaks saved per map:        30  (NTOPFOUR, DEFAULT=10)
 Sites per derivative:                1  (NSOLSITE, DEFAULT=20)
 Derivative solutions per seed:       5  (NTOPDERIV, DEFAULT=5)
 Seeds per derivative tested:         3  (NSEEDTEST,DEFAULT=10)
 Sorted seeds to use                  5  (NSEEDSOLVE, DEFAULT=5)
 Number of final solutions saved:     5  (NTOPSOLVE, DEFAULT=5)




  Sites per derivative vary with derivative.
 Derivative   Max sites
      1             1

      2            -1

      3             1

 
 Solutions obtained will be compared to input solution (ICHECKSOLVE)
 Correlated phasing used (CORRELPHASE)
 Patterson map for derivative            1 will be read directly from:
 patterson.patt                                                                 
  
 Patterson map for derivative            3 will be read directly from:
 patterson.patt_2                                                               
  
 For derivative            1 the heavy atom
  structure factor components parallel to and 
 perpendicular to the native structure factor will be read from columns
           9 and           10
 Standard difference fouriers will be calculated for derivative            2
 For derivative            3 the heavy atom
  structure factor components parallel to and 
 perpendicular to the native structure factor will be read from columns
          19 and           20
 For derivative            3 the corresponding native data 
 will be read from columns          11 and           12
 For derivative            3 the corresponding native dataset is "derivative" 
           2
 
 Datafile with           20 columns of data:
 Title:solve.data           (cols 1 to 10) and solve.data_2        
 Data: madmrg: MOCK FNAT                                           
 Data: madmrg: MOCK sig FNAT                                       
 Data: madmrg: MOCK FDER                                           
 Data: madmrg: MOCK sig FDER                                       
 Data: madmrg: MOCK DEL ANO                                        
 Data: madmrg: MOCK sig DEL ANO                                    
 Data: madmrg: Del iso for Patterson                               
 Data: madmrg: Sigma of del iso for Patterson                      
 Data: <Fa cos theta> = Fa component along Fo weighted by fom      
 Data: <Fa sin theta> = weighted Fa component perpendicular to Fo  
 Data: madmrg: MOCK FNAT                                           
 Data: madmrg: MOCK sig FNAT                                       
 Data: madmrg: MOCK FDER                                           
 Data: madmrg: MOCK sig FDER                                       
 Data: madmrg: MOCK DEL ANO                                        
 Data: madmrg: MOCK sig DEL ANO                                    
 Data: madmrg: Del iso for Patterson                               
 Data: madmrg: Sigma of del iso for Patterson                      
 Data: <Fa cos theta> = Fa component along Fo weighted by fom      
 Data: <Fa sin theta> = weighted Fa component perpendicular to Fo  
 
 Fnat,sigma taken from columns           1           2
 Fder,sig,Delano,sig deriv            1 from cols:            3           4
           5           6
 Fder,sig,Delano,sig deriv            2 from cols:           11          12
           0           0
 Fder,sig,Delano,sig deriv            3 from cols:           13          14
          15          16
 
 Check solution to be compared to all solutions found:
 
 Derivative            1:
  Site    X       Y      Z
    1   0.440   0.160   0.380
 
 Derivative            2:
  Site    X       Y      Z
 
 Derivative            3:
  Site    X       Y      Z
    1   0.150   0.330   0.400
 
 **********************************************************
 
 ANALYZE_SOLVE:  analysis of top           1 solutions 
 
 
 
 *************************************************************
 
 
 Solution           1
 
 *********************** Analysis of this solution *************
 
  ******    Analysis of non-randomness of native Fourier map ******
 
 A.  Maps with distinct solvent regions havea high standard deviation
 of local r.m.s. electron density.
 For this map the SD of this local r.m.s. is   0.2343474    
 
 
 B.  Maps with distinct solvent regions also have a high correlation
 of local r.m.s. electron density with 
 density at neighboring locations. Typical 
 values for poor maps in this
  structure solution are   0.1231475     +/-   4.5871533E-02
 For this map the correlation of r.m.s. density
 in neighboring boxes is   0.1603343    
 The correlation coefficient is used here in scoring.
 
 
 ******  Analysis of derivative solutions with the difference Patterson ******
   and with cross-validation difference Fouriers
 
 
  -----------------------------------------------
       Derivative #           1
 


 List of sites analyzed for compatibility with difference Patterson

   PEAK         X         Y         Z     OPTIMIZED
                                             RELATIVE OCCUPANCY
      1     0.443     0.167     0.375      96.000

 Evaluation of this test soln with    1 sites after optimizing 
 occupancy of each site

 Cross-vectors for sites  1 and  1 (excluding origin; 1000 = 1 sigma):
  #      U        V      W      HEIGHT   PRED HEIGHT      SYMM#
   1   -0.885   0.000  -0.750   18431.9     18431.9          2

 Overall quality of this Patterson soln =  6516.66    
 Overall quality of the fit to patterson = 0.966748E-05
 Avg normalized peak height =  4607.98    
 
 
 Cross-validation fouriers calculated with all heavy atoms in 
 all derivs except the site being evaluated and any sites equivalent to it.
 
  Site    x       y       z       occ       B     -- PEAK  HEIGHT --
 
    1   0.440   0.160   0.380   0.487  18.475             17.23
 
  -----------------------------------------------
       Derivative #           2
 
 
 
 Cross-validation fouriers calculated with all heavy atoms in 
 all derivs except the site being evaluated and any sites equivalent to it.
 
  Site    x       y       z       occ       B     -- PEAK  HEIGHT --
 
 
  -----------------------------------------------
       Derivative #           3
 


 List of sites analyzed for compatibility with difference Patterson

   PEAK         X         Y         Z     OPTIMIZED
                                             RELATIVE OCCUPANCY
      1     0.151     0.333     0.396      75.518

 Evaluation of this test soln with    1 sites after optimizing 
 occupancy of each site

 Cross-vectors for sites  1 and  1 (excluding origin; 1000 = 1 sigma):
  #      U        V      W      HEIGHT   PRED HEIGHT      SYMM#
   1   -0.302   0.000  -0.792   11406.1     11406.1          2

 Overall quality of this Patterson soln =  4032.65    
 Overall quality of the fit to patterson = 0.000000E+00
 Avg normalized peak height =  2851.52    
 
 
 Cross-validation fouriers calculated with all heavy atoms in 
 all derivs except the site being evaluated and any sites equivalent to it.
 
  Site    x       y       z       occ       B     -- PEAK  HEIGHT --
 
    1   0.150   0.333   0.400   0.431  18.373             22.11

 Summary of scoring for this solution:
                           -- over many solutions--    -- this solution --
 Criteria                       MEAN          SD         VALUE        Z-SCORE
 Pattersons:                   3.73        0.878         6.22         2.83    
 Cross-validation Fourier:    0.000E+00    0.500         32.8         65.6    
 NatFourier CCx100:            12.3         4.59         16.0        0.811    
 Mean figure of meritx100:    0.000E+00     11.4         66.2         5.80    
 Correction for Z-scores:                                            -32.9    

 Overall Z-score value:                                               42.2    

 
 ****** Overall analysis of phasing for solution            1************
 
 
 HEAVY:  Refine heavy atom parameters
 
 File title: 5-wavelength 2-ano scatterer MAD dataset   !  a title for this d                
 CRYSTALLOGRAPHIC PARAMETERS

     A =  76.00     B =  28.00     C =  42.00     alpha =  90.00     beta = 103.00     gamma =  90.00

 PHASES CALCULATED EVERY   5 DEGREES
 RESIDUALS CALCULATED ON EXTRA ZEROTH CYCLE ONLY
 SIGMAS FROM data FILE WILL BE USED
 STATISTICS WILL BE PRINTED ON ZEROTH CYCLE, SHIFTS ON LAST
 PHASING WILL BE DONE TAKING INTO ACCOUNT THE CORRELATIONS AMONG DERIVATIVES
 THE GROUPS OF DERIVATIVES WITH CORRELATIONS WILL BE UPDATED
 THE BETA VALUES FOR EACH DERIV  WILL BE SET TO 1.0
 PHASE-AVERAGED RESIDUALS WILL BE USED FOR PHASING

 TYPE OF REFINEMENT SELECTED:
 UNPHASED ORIGIN-REMOVED  PATTERSON REFINEMENT ONLY
 
 Bayesian Correlated Phasing will be used

 RESOLUTION LIMITS IN ANGSTROMS:      3.000    20.000
 MINIMUM RATIO OF FDER TO RMS LACK-OF-CLOSURE FOR  INCLUSION IN REFINEMENT OR PHASING=      0.000
 MINIMUM NATIVE F:      0.000
 MINIMUM FIGURE OF MERIT FOR PHASED REFINEMENT:      0.000
 MINIMUM ALLOWED ISOTROPIC B:      0.000
 PARAMETER SHIFTS GREATER THAN     0.0000 TIMES SIGMA  WILL BE SCALED BY     0.5000
 MINIMUM RATIO OF FNAT/SIGMA OR FDER/SIGMA TO INCLUDE:      1.000

 NUMBER OF REFINEMENT CYCLES IS      2
 DERIVATIVES REFINED DURING THESE CYCLES ARE :  0  0
 TYPE OF OUTPUT SELECTED IS: +10 COLUMNS OF HENDRICKSON-LATTMAN COEFFICIENTS
1 INPUT data FILE WITH  20 COLUMNS IS: 
 combine.scl_1_2                                                                 
 COLUMN  0 : solve.data           (cols 1 to 10) and solve.data_2        ,cols 1 to 1
 COLUMN  1 : madmrg: MOCK FNAT                                                       
 COLUMN  2 : madmrg: MOCK sig FNAT                                                   
 COLUMN  3 : madmrg: MOCK FDER                                                       
 COLUMN  4 : madmrg: MOCK sig FDER                                                   
 COLUMN  5 : madmrg: MOCK DEL ANO                                                    
 COLUMN  6 : madmrg: MOCK sig DEL ANO                                                
 COLUMN  7 : madmrg: Del iso for Patterson                                           
 COLUMN  8 : madmrg: Sigma of del iso for Patterson                                  
 COLUMN  9 : <Fa cos theta> = Fa component along Fo weighted by fom                  
 COLUMN 10 : <Fa sin theta> = weighted Fa component perpendicular to Fo              
 COLUMN 11 : madmrg: MOCK FNAT                                                       
 COLUMN 12 : madmrg: MOCK sig FNAT                                                   
 COLUMN 13 : madmrg: MOCK FDER                                                       
 COLUMN 14 : madmrg: MOCK sig FDER                                                   
 COLUMN 15 : madmrg: MOCK DEL ANO                                                    
 COLUMN 16 : madmrg: MOCK sig DEL ANO                                                
 COLUMN 17 : madmrg: Del iso for Patterson                                           
 COLUMN 18 : madmrg: Sigma of del iso for Patterson                                  
 COLUMN 19 : <Fa cos theta> = Fa component along Fo weighted by fom                  
 COLUMN 20 : <Fa sin theta> = weighted Fa component perpendicular to Fo              


 data COLUMNS FOR NATIVE F AND SIGMA:     1    2
 data COLUMNS FOR BEST AND MOST PROB PHASES AND FIGURE OF MERIT:     0    0    0
 OVERALL SCALE FACTOR FOR ALL data =     1.000
 SCALE FACTOR FOR NATIVE SIGMAS =     1.000


 DERIVATIVE INFORMATION FOR  3 COMPOUNDS


 COMPOUND 1     Wavelength #  1         ! a label for this wavelength                           
 COLUMNS FOR F, SIGMA, AND ANOM DIFF and sig (=F+ - F-)    3    4    5    6
 THIS DERIVATIVE WILL BE USED IN PHASING
 ANOMALOUS DIFFERENCES WILL BE USED IN PHASING FOR THIS DERIVATIVE
 AFTER OVERALL SCALING OBSERVED STRUCTURE FACTORS AND SIGMAS WILL BE
 DIVIDED BY :     1.000*EXP(     0.000*(SIN theta/LAMBDA)**2 )
 THEN SIGMAS WILL BE MULTIPLIED BY      1.000

 COMPOUND 2     Native from dataset # 2 (a MAD set) used as a deriv.                            
 COLUMNS FOR F, SIGMA, AND ANOM DIFF and sig (=F+ - F-)   11   12    0    0
 THIS DERIVATIVE WILL BE USED IN PHASING
 OVERALL SCALING FOR THIS DERIVATIVE WILL BE REFINED
 AFTER OVERALL SCALING OBSERVED STRUCTURE FACTORS AND SIGMAS WILL BE
 DIVIDED BY :     1.000*EXP(     0.000*(SIN theta/LAMBDA)**2 )
 THEN SIGMAS WILL BE MULTIPLIED BY      1.000

 COMPOUND 3     set 3                                                                           
 COLUMNS FOR F, SIGMA, AND ANOM DIFF and sig (=F+ - F-)   13   14   15   16
 THIS DERIVATIVE WILL BE USED IN PHASING
 ANOMALOUS DIFFERENCES WILL BE USED IN PHASING FOR THIS DERIVATIVE
 AFTER OVERALL SCALING OBSERVED STRUCTURE FACTORS AND SIGMAS WILL BE
 DIVIDED BY :     1.000*EXP(     0.000*(SIN theta/LAMBDA)**2 )
 THEN SIGMAS WILL BE MULTIPLIED BY      1.000
 CARRYING OUT STANDARD REFINEMENT
 Total of            2 cycles will be done
 Derivs refined will be            0           0

 SUMMARY OF RESULTS ON FINAL CYCLE: 

 NUMBER OF REFLECTIONS READ =    1822
 NUMBER OF F .GT. FMIN      =    1813
 NUMBER OF F IN RES. LIMITS =    1813
 NUMBER OF F .GT. MIN <M>   =    1810
 NUMBER OF F USED TO REFINE =       0



 FIGURE OF MERIT <       0.1   0.2   0.3   0.4   0.5   0.6   0.7   0.8   0.9   1.0
 # OF REFLECTIONS        84    94   114   107   117   117   168   199   357   456

 FIGURE OF MERIT WITH RESOLUTION
 DMIN:           TOTAL    9.91   6.56   5.22   4.46   3.96   3.60   3.32   3.10
 N:                1813    105    150    200    218    246    277    297    320
 MEAN FIG MERIT:   0.66   0.64   0.67   0.64   0.60   0.63   0.68   0.69   0.70







 COMPOUND  1          Wavelength #  1         ! a label for this wavelength                           
 DMIN:           TOTAL    9.91   6.56   5.22   4.46   3.96   3.60   3.32   3.10

 CENTRIC REFLNS:   260.    33.    35.    31.    30.    36.    33.    33.    29.
 RMS HA F:         24.5   33.6   27.9   28.2   21.5   24.3   20.7   16.7   17.2
 RMS RESIDUAL:     19.9   32.7   18.2   22.0   19.8   19.5   14.1   13.7   10.5
 RMS(FH)/RMS(E):   1.23   1.03   1.54   1.28   1.08   1.25   1.47   1.22   1.63
 CENTRIC R FACT:   0.46   0.48   0.44   0.42   0.52   0.55   0.46   0.43   0.33

 ACENTRIC REFLN:  1541.    72.   115.   169.   187.   210.   239.   260.   289.
 RMS DERIV FPH:   192.0  319.3  221.9  232.5  228.4  199.3  157.9  146.5  131.9
 RMS SIGMA FPH:    23.7   30.0   44.2   20.4   23.7   24.7   19.7   17.9   18.1
 RMS SIGMA FP:     24.0   30.6   44.4   21.0   24.1   25.0   20.0   18.2   18.3
 RMS HA F:         22.5   32.5   28.1   27.8   24.0   22.1   20.8   18.7   16.7
 RMS RESIDUAL:     21.1   26.5   43.8   23.2   20.4   20.2   15.0   13.3   14.6
 RMS(FH)/RMS(E):   1.07   1.23   0.64   1.20   1.17   1.09   1.39   1.40   1.14

 ANOM DIFFS:      1541.    72.   115.   169.   187.   210.   239.   260.   289.
 RMS OBS DIFF:      9.4   12.5   11.6   11.0   10.4    9.5    8.8    7.8    7.3
 RMS CALC DIFF:     6.8    8.8    7.8    8.2    6.9    6.8    6.7    6.1    5.5
 RMS RESIDUAL:      7.3   10.5    8.7    8.9    8.7    7.1    6.2    5.6    5.6
 RATIO ISO/ANO:    4.64   5.15   4.99   4.82   4.67   4.54   4.42   4.30   4.19

 ESTIMATES OF LACK-OF-CLOSURE RESIDUALS LESS AVERAGE VALUE OF
 SIGMAS IN data (AS INPUT TO NEXT CYCLE)
 CENTRIC LOC:              0.0    0.0    0.0    0.0    0.0    0.0    2.9    0.0
 ANOMALOUS LOC:            0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0
 RMS FPH :               319.3  221.9  232.5  228.4  199.3  157.9  146.5  131.9
 RMS FH  :                32.5   28.1   27.8   24.0   22.1   20.8   18.7   16.7
 RMS SIGMA:               42.9   62.6   29.2   33.8   35.1   28.1   25.6   25.7







 COMPOUND  2          Native from dataset # 2 (a MAD set) used as a deriv.                            
 DMIN:           TOTAL    9.91   6.56   5.22   4.46   3.96   3.60   3.32   3.10

 CENTRIC REFLNS:   245.    31.    32.    31.    27.    34.    32.    31.    27.
 RMS HA F:          0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0
 RMS RESIDUAL:     55.7   85.0   59.7   69.3   51.5   47.1   41.2   39.4   28.6
 RMS(FH)/RMS(E):   0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00
 CENTRIC R FACT:   1.00   1.00   1.00   1.00   1.00   1.00   1.00   1.00   1.00

 ACENTRIC REFLN:  1532.    71.   114.   167.   188.   206.   241.   257.   288.
 RMS DERIV FPH:   196.4  328.0  222.4  243.8  232.5  192.3  163.8  155.0  138.0
 RMS SIGMA FPH:    14.7   30.0   17.4   18.4   16.9   13.7   11.3   10.3    9.4
 RMS SIGMA FP:     24.0   30.3   44.6   21.1   24.0   24.7   20.1   18.4   18.4
 RMS HA F:          0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0
 RMS RESIDUAL:     44.6   70.1   69.2   54.0   43.9   43.4   36.3   33.0   33.2
 RMS(FH)/RMS(E):   0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00

 ESTIMATES OF LACK-OF-CLOSURE RESIDUALS LESS AVERAGE VALUE OF
 SIGMAS IN data (AS INPUT TO NEXT CYCLE)
 CENTRIC LOC:             75.2   53.4   23.8   44.8   40.9   36.9   37.1   26.3
 RMS FPH :               328.0  222.4  243.8  232.5  192.3  163.8  155.0  138.0
 RMS FH  :                 0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0
 RMS SIGMA:               42.6   47.8   28.0   29.4   28.3   23.1   21.1   20.6







 COMPOUND  3          set 3                                                                           
 DMIN:           TOTAL    9.91   6.56   5.22   4.46   3.96   3.60   3.32   3.10

 CENTRIC REFLNS:   257.    32.    34.    31.    29.    36.    33.    33.    29.
 RMS HA F:         17.9   23.8   21.6   20.6   17.0   15.8   15.4   12.6   12.7
 RMS RESIDUAL:     39.1   59.6   41.4   47.2   37.5   32.4   33.1   28.4   18.8
 RMS(FH)/RMS(E):   0.46   0.40   0.52   0.44   0.45   0.49   0.47   0.44   0.68
 CENTRIC R FACT:   0.66   0.73   0.53   0.67   0.65   0.75   0.71   0.65   0.56

 ACENTRIC REFLN:  1546.    71.   115.   169.   188.   206.   244.   262.   291.
 RMS DERIV FPH:   193.1  317.7  222.9  234.6  230.9  194.8  161.6  150.5  135.5
 RMS SIGMA FPH:    14.5   29.8   16.9   18.1   16.7   13.6   11.1   10.1    9.2
 RMS SIGMA FP:     23.9   30.3   44.4   21.0   24.0   24.7   20.0   18.2   18.3
 RMS HA F:         16.3   24.0   21.1   19.5   17.2   16.4   14.5   13.7   12.3
 RMS RESIDUAL:     30.4   44.4   52.4   36.0   29.4   28.6   24.1   22.2   23.0
 RMS(FH)/RMS(E):   0.54   0.54   0.40   0.54   0.59   0.57   0.60   0.61   0.53

 ANOM DIFFS:      1546.    71.   115.   169.   188.   206.   244.   262.   291.
 RMS OBS DIFF:     10.5   17.4   12.0   12.4   11.3    9.8    9.0    9.2    8.1
 RMS CALC DIFF:     5.8    7.4    6.9    6.8    6.0    6.0    5.4    5.2    4.9
 RMS RESIDUAL:      8.9   15.7   10.4   10.8    9.7    8.4    7.5    7.4    6.4
 RATIO ISO/ANO:    4.03   4.50   4.34   4.19   4.05   3.93   3.83   3.73   3.64

 ESTIMATES OF LACK-OF-CLOSURE RESIDUALS LESS AVERAGE VALUE OF
 SIGMAS IN data (AS INPUT TO NEXT CYCLE)
 CENTRIC LOC:             45.0   32.5    0.0   28.6   23.3   27.8   25.3   15.3
 ANOMALOUS LOC:            0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0
 RMS FPH :               317.7  222.9  234.6  230.9  194.8  161.6  150.5  135.5
 RMS FH  :                24.0   21.1   19.5   17.2   16.4   14.5   13.7   12.3
 RMS SIGMA:               42.5   47.5   27.7   29.3   28.2   22.8   20.8   20.5

 Analysis of correlated modeling and non-isomorphism errors
 obtained using phased residuals.
 The derivatives were grouped into 2 sets  where the members of a set
 had some mutual correlation.


 Set 1 contains derivatives  1

 Set 2 contains derivatives  2 3
 
 SUMMARY OF CORRELATED ERRORS AMONG DERIVATIVES
 
 DERIVATIVE:            1
 CENTRIC REFLECTIONS:
 DMIN:            ALL      9.91   6.56   5.22   4.46   3.96   3.60   3.32   3.10
 RMS errors correlated and uncorrelated with others in group:
      Correlated:    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0
    Uncorrelated:    1.0    0.0    0.0    0.0    0.0    0.0    0.0    2.9    0.0
 
 Correlation of errors with other derivs:
 DERIV 2:           0.20   0.44   0.28   0.08   0.34   0.20   0.02   0.41   0.21
 DERIV 3:           0.22   0.48   0.27   0.08   0.37   0.26   0.21   0.37   0.23
 
 ACENTRIC REFLECTIONS:
 DMIN:            ALL      9.91   6.56   5.22   4.46   3.96   3.60   3.32   3.10
 Errors correlated and uncorrelated with others in group:
      Correlated:    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0
    Uncorrelated:    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0
 
 Correlation of errors with other derivs:
 DERIV 2:           0.35   0.30   0.51   0.47   0.33   0.31   0.26   0.22   0.29
 DERIV 3:           0.39   0.33   0.58   0.49   0.35   0.34   0.26   0.22   0.33
 
 DERIVATIVE:            2
 CENTRIC REFLECTIONS:
 DMIN:            ALL      9.91   6.56   5.22   4.46   3.96   3.60   3.32   3.10
 RMS errors correlated and uncorrelated with others in group:
      Correlated:   34.7   60.1   41.4    0.0   34.9   31.6   29.0   28.6   18.9
    Uncorrelated:   28.8   45.1   33.7   23.8   28.2   26.0   22.7   23.5   18.2
 
 Correlation of errors with other derivs:
 DERIV 1:           0.20   0.44   0.28   0.08   0.34   0.20   0.02   0.41   0.21
 DERIV 3:           0.81   0.91   0.83   0.67   0.82   0.86   0.79   0.82   0.81
 
 ACENTRIC REFLECTIONS:
 DMIN:            ALL      9.91   6.56   5.22   4.46   3.96   3.60   3.32   3.10
 Errors correlated and uncorrelated with others in group:
      Correlated:   35.8   59.6   52.7   50.8   33.6   31.3   28.0   24.6   26.6
    Uncorrelated:   33.4   51.4   47.3   41.0   31.6   34.4   28.2   26.2   25.4
 
 Correlation of errors with other derivs:
 DERIV 1:           0.35   0.30   0.51   0.47   0.33   0.31   0.26   0.22   0.29
 DERIV 3:           0.90   0.87   0.93   0.89   0.89   0.89   0.91   0.87   0.91
 
 DERIVATIVE:            3
 CENTRIC REFLECTIONS:
 DMIN:            ALL      9.91   6.56   5.22   4.46   3.96   3.60   3.32   3.10
 RMS errors correlated and uncorrelated with others in group:
      Correlated:   34.9   60.4   41.6    0.0   35.2   31.9   29.1   28.7   19.1
    Uncorrelated:    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0
 
 Correlation of errors with other derivs:
 DERIV 1:           0.22   0.48   0.27   0.08   0.37   0.26   0.21   0.37   0.23
 DERIV 2:           0.81   0.91   0.83   0.67   0.82   0.86   0.79   0.82   0.81
 
 ACENTRIC REFLECTIONS:
 DMIN:            ALL      9.91   6.56   5.22   4.46   3.96   3.60   3.32   3.10
 Errors correlated and uncorrelated with others in group:
      Correlated:   35.9   59.6   53.0   50.9   33.6   31.3   28.2   24.8   26.8
    Uncorrelated:    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0
 
 Correlation of errors with other derivs:
 DERIV 1:           0.39   0.33   0.58   0.49   0.35   0.34   0.26   0.22   0.33
 DERIV 2:           0.90   0.87   0.93   0.89   0.89   0.89   0.91   0.87   0.91


 PARAMETER SHIFTS FOR DERIV  1 : Wavelength #  1         ! a label for this wavelength                           

                         SCALE FACTOR     OVERALL B
 CURRENT VALUES:          1.0000          0.0000



                    SITE  ATOM       OCCUP     X       Y       Z         B


 CURRENT VALUES:      1    Fe       0.4866  0.4405  0.1600  0.3801   18.4746


 PARAMETER SHIFTS FOR DERIV  2 : Native from dataset # 2 (a MAD set) used as a deriv.                            

                         SCALE FACTOR     OVERALL B
 CURRENT VALUES:          1.0000          0.0000



                    SITE  ATOM       OCCUP     X       Y       Z         B


 CURRENT VALUES:      1    Fe       0.0100  0.0000  0.0000  0.0000    0.0000


 PARAMETER SHIFTS FOR DERIV  3 : set 3                                                                           

                         SCALE FACTOR     OVERALL B
 CURRENT VALUES:          1.0000          0.0000



                    SITE  ATOM       OCCUP     X       Y       Z         B


 CURRENT VALUES:      1    Fe       0.4310  0.1499  0.3332  0.4002   18.3732
 
 
 
 *************************************************************
 *************************************************************
 
 
 *** Summary of solutions and their relationships
  to each other and to check solution ***
 
 
 ----------------------------------------------------------
 solution #           1 with overall quality =   42.15718    
 Derivative            1 with            1 sites.
 Overall scale =    1.000000     and  overall b of   0.0000000E+00
  0.4404648      0.1600000      0.3801216      0.4866273       18.47463    
 Derivative            3 with            1 sites.
 Overall scale =    1.000000     and  overall b of   0.0000000E+00
  0.1499249      0.3332153      0.4001655      0.4310263       18.37317    
 Best match of solution 1 -> solution 2:

 -------- solution 1 --------    -------------solution 2 ------
 site     x        y        z    site     x        y        z     DIST (A)
 Derivative  1
  1    0.440    0.160    0.380    1    0.440    0.160    0.380    0.03
 Derivative  3
  1    0.150    0.333    0.400    1    0.150    0.330    0.400    0.09
 Comparison of this solution with check solution:
 Number of sites in this solution matching check=           2
 ... and number not matching =            0
 by derivative, this is...
 Deriv		nsame		ndifferent
           1           1           0
           2           0           0
           3           1           0
 All sites in this solution are contained in check soln
 
 
