       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"

 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 =    431723.1    
   ... Scale factor =   0.2269974    
 
 --------------------------------------------------
 
  *** 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)
 set 1 with 2 se atoms, lambda 1                                                
  
 Reflections observed:

                    Possible  Found     % complete
 shell     dmin

    1     6.000       239       238      99.6
    2     4.500       317       315      99.4
    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      1819      99.8
 
 
 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       119      99.2
    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      1818      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       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      1820      99.9
 
  ** R-factors for F-bar data dispersive  differences **
 
 
 Dispersive differences lambda            2 - lambda            1
  (Delta f-prime =    2.500000     )


 Differences by shell:

  shell   dmin    nobs      Fbar      R     scale    SIGNAL  NOISE   S/N

    1     6.000   233     215.691     0.047   0.998   0.00  14.90   0.00
    2     4.500   313     203.232     0.053   1.002   6.41  12.83   0.50
    3     4.200   118     196.401     0.049   1.003   2.21  12.45   0.18
    4     3.975   116     167.952     0.048   1.001   0.00  10.96   0.00
    5     3.750   154     169.507     0.052   1.001   4.81  10.88   0.44
    6     3.600   111     150.309     0.043   0.999   0.00   9.47   0.00
    7     3.450   142     129.016     0.047   1.001   0.00   8.26   0.00
    8     3.300   169     126.732     0.050   1.000   0.00   8.46   0.00
    9     3.150   189     124.140     0.047   1.001   0.00   7.81   0.00
   10     3.000   250     115.037     0.047   1.001   0.00   7.30   0.00

 Total:          1795     162.269     0.049   1.001   1.47  10.82   0.14

 Recommended resolution cut-off =    3.75

 
 
 Dispersive differences lambda            3 - lambda            1
  (Delta f-prime =    8.000000     )


 Differences by shell:

  shell   dmin    nobs      Fbar      R     scale    SIGNAL  NOISE   S/N

    1     6.000   235     219.565     0.062   0.999   0.00  17.26   0.00
    2     4.500   310     200.632     0.063   1.000   7.94  14.04   0.57
    3     4.200   120     197.611     0.065   1.002   7.88  14.14   0.56
    4     3.975   120     169.708     0.067   1.001   8.44  12.75   0.66
    5     3.750   153     170.417     0.056   1.000   2.04  12.36   0.16
    6     3.600   111     150.309     0.067   1.000   6.88  10.79   0.64
    7     3.450   142     128.374     0.071   1.000   6.83   9.39   0.73
    8     3.300   170     127.741     0.063   0.999   4.12   9.55   0.43
    9     3.150   190     124.528     0.075   1.000   8.03   8.76   0.92
   10     3.000   253     116.697     0.069   1.000   5.78   8.36   0.69

 Total:          1804     162.838     0.065   1.000   6.30  12.26   0.52

 Recommended resolution cut-off =    3.00

 
 
 Dispersive differences lambda            3 - lambda            2
  (Delta f-prime =    5.500000     )


 Differences by shell:

  shell   dmin    nobs      Fbar      R     scale    SIGNAL  NOISE   S/N

    1     6.000   235     219.262     0.056   1.002   0.00  17.58   0.00
    2     4.500   314     204.048     0.056   0.998   0.00  14.74   0.00
    3     4.200   118     193.618     0.051   0.999   0.00  13.98   0.00
    4     3.975   115     165.519     0.053   1.000   0.00  12.06   0.00
    5     3.750   152     169.160     0.053   0.999   0.00  12.26   0.00
    6     3.600   112     151.502     0.051   1.000   0.00  10.80   0.00
    7     3.450   142     130.833     0.063   1.000   4.32   9.47   0.46
    8     3.300   170     128.484     0.056   1.000   0.00   9.76   0.00
    9     3.150   190     124.657     0.059   1.000   3.91   8.82   0.44
   10     3.000   251     113.873     0.056   1.000   2.14   8.01   0.27

 Total:          1799     162.783     0.055   1.000   0.00  12.39   0.12

 Recommended resolution cut-off =    3.00

 
 
 Anomalous differences lambda            1 (f" =    3.000000    )


 Differences by shell:

  shell   dmin    nobs      Fbar      R     scale    SIGNAL  NOISE   S/N

    1     6.000   229     213.329     0.071   1.002   0.00  21.02   0.00
    2     4.500   306     200.339     0.076   1.002   8.17  18.37   0.44
    3     4.200   117     192.324     0.072   1.001   6.26  17.63   0.35
    4     3.975   114     161.424     0.067   1.001   0.00  15.37   0.00
    5     3.750   149     165.499     0.070   1.000   0.00  15.37   0.00
    6     3.600   106     144.434     0.062   1.001   0.00  13.37   0.00
    7     3.450   137     124.975     0.075   1.000   5.05  11.27   0.45
    8     3.300   165     123.353     0.078   1.001   4.77  11.61   0.41
    9     3.150   185     122.098     0.081   1.001   6.55  11.20   0.58
   10     3.000   246     112.374     0.069   1.001   0.00  10.38   0.00

 Total:          1754     158.915     0.073   1.001   3.86  15.31   0.24

 Recommended resolution cut-off =    3.00

 
 
 Anomalous differences lambda            2 (f" =    5.000000    )


 Differences by shell:

  shell   dmin    nobs      Fbar      R     scale    SIGNAL  NOISE   S/N

    1     6.000   223     202.416     0.078   1.003   2.56  20.71   0.12
    2     4.500   303     198.520     0.072   1.002   0.00  19.53   0.00
    3     4.200   114     187.589     0.064   0.999   0.00  18.56   0.00
    4     3.975   118     169.676     0.072   0.999   0.00  17.09   0.00
    5     3.750   148     162.672     0.079   0.999   2.28  15.95   0.14
    6     3.600   110     149.508     0.087   0.999   8.45  14.72   0.57
    7     3.450   138     127.900     0.081   1.000   5.70  12.33   0.46
    8     3.300   165     122.626     0.086   1.002   4.21  12.24   0.34
    9     3.150   183     121.368     0.076   1.001   0.00  11.86   0.00
   10     3.000   248     112.803     0.096   1.002   8.45  11.10   0.76

 Total:          1750     157.307     0.078   1.001   1.99  16.01   0.24

 Recommended resolution cut-off =    3.00

 
 
 Anomalous differences lambda            3 (f" =    3.500000    )


 Differences by shell:

  shell   dmin    nobs      Fbar      R     scale    SIGNAL  NOISE   S/N

    1     6.000   227     206.272     0.070   1.004   0.00  21.16   0.00
    2     4.500   302     198.155     0.072   1.001   0.00  19.62   0.00
    3     4.200   115     189.269     0.077   1.003   0.00  18.62   0.00
    4     3.975   113     159.629     0.075   1.000   0.00  15.82   0.00
    5     3.750   148     166.372     0.068   1.001   0.00  16.28   0.00
    6     3.600   108     146.025     0.077   1.000   0.00  14.38   0.00
    7     3.450   134     122.133     0.078   1.000   3.16  11.69   0.27
    8     3.300   166     122.897     0.082   1.000   5.14  12.23   0.42
    9     3.150   187     123.263     0.082   0.998   6.55  11.96   0.55
   10     3.000   247     113.973     0.079   0.999   3.34  11.32   0.30

 Total:          1747     157.317     0.075   1.001   0.00  16.03   0.16

 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     0.14    -0.03     0.10
 4.50     0.14     0.20     0.25
 4.20     0.02     0.12     0.13
 3.98     0.18    -0.01     0.17
 3.75     0.18     0.10     0.14
 3.60     0.27     0.11     0.23
 3.45     0.19     0.21     0.18
 3.30     0.29     0.09     0.08
 3.15     0.22     0.09     0.35
 3.00     0.29     0.12     0.25

 ALL      0.17     0.10     0.19



 
 Final refined values of fprime and fdoubleprime

 Form factors at lambda =   0.9782
 f-prime = -10.00
 f"      =   3.00


 Form factors at lambda =   0.9779
 f-prime =  -7.50
 f"      =   5.00


 Form factors at lambda =   0.8856
 f-prime =  -2.00
 f"      =   3.50

 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 =    437800.0    
   ... Scale factor =   0.2238465    
 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       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       212      83.5

 total               1822      1778      97.6
 
 SCALE_MIR for dataset            1
 Scale derivatives to previously-scaled native.
 
 Default of "fp_or_fm" ( use either F+ or 
 F- if available) will be used as this flag was not set
 
 Analysis of this MIR dataset.
 
 Fnative, sigma, and (Fbar,sigma, delano,sig) for            1
  derivatives written to:
 mir_fbar.scl                                                                   
  
 
 Fnative, sigma, and (F+,sigma,F-,sig) for            1 derivatives written to:
 mir_fpfm.scl                                                                   
  
 
 
  ** Completeness of native data (F >    2.000000     * sigma) 
 
 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       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       212      83.5

 total               1822      1778      97.6
 
 --------------------------------------------------
 
  *** Analysis of this scaled deriv data set *** 
 
  ** Completeness of Fbar data for each  derivative: ** 
 
 
 Derivative            1
 set 1 with 1  pt atoms, deriv 1                                                
  
 
 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       119      99.2
    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       212      83.5

 total               1822      1778      97.6
 
 ** R-factors for F-bar data isomorphous differences **
 
 
 isomorphous differences derivs            1 - native


 Differences by shell:

  shell   dmin    nobs      Fbar      R     scale    SIGNAL  NOISE   S/N

    1     6.000   237     224.861     0.265   1.000  68.07  25.94   2.62
    2     4.500   317     203.761     0.249   1.006  58.85  22.33   2.63
    3     4.200   120     194.183     0.219   1.007  49.54  21.74   2.28
    4     3.975   119     164.716     0.265   1.004  49.94  18.59   2.69
    5     3.750   154     161.099     0.258   0.999  47.19  17.98   2.63
    6     3.600   111     146.201     0.247   1.005  39.72  16.30   2.44
    7     3.450   143     133.792     0.273   1.000  42.43  14.33   2.96
    8     3.300   172     129.947     0.279   1.003  42.86  14.81   2.89
    9     3.150   189     121.205     0.277   1.005  39.25  13.11   2.99
   10     3.000   211     113.759     0.278   1.008  36.25  12.67   2.86

 Total:          1773     163.688     0.260   1.004  50.08  18.82   2.72

 Recommended resolution cut-off =    3.00

 
  **  R-factors for anomalous differences **
 
 
 
 anomalous differences deriv            1


 Differences by shell:

  shell   dmin    nobs      Fbar      R     scale    SIGNAL  NOISE   S/N

    1     6.000   232     214.433     0.106   1.000  16.66  26.30   0.63
    2     4.500   312     197.830     0.099   1.003  11.65  23.71   0.49
    3     4.200   118     191.876     0.091   1.004   4.41  22.56   0.20
    4     3.975   116     168.350     0.088   1.003   5.56  20.00   0.28
    5     3.750   153     159.503     0.084   1.001   0.00  19.15   0.00
    6     3.600   110     150.842     0.099   1.001   8.42  17.78   0.47
    7     3.450   140     122.727     0.094   1.001   5.45  14.49   0.38
    8     3.300   168     132.960     0.092   0.999   5.24  15.91   0.33
    9     3.150   187     117.614     0.088   1.000   1.91  13.98   0.14
   10     3.000   208     110.489     0.087   1.000   0.00  13.42   0.00

 Total:          1744     160.053     0.095   1.001   8.41  19.73   0.31

 Recommended resolution cut-off =    3.92

 
 Script file suitable for running SOLVE written to:
 solve_mir.script
 
 ------------------------------------------------
 
 Combining a total of            1 MIR and           1
  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:                2  (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             2

      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                                                                 
  
 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
 Standard difference fouriers will be calculated for derivative            3
 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           16 columns of data:
 Title:solve.data           (cols 1 to 10) and mir_fbar.scl        
 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: Native F data                                               
 Data: Native sigma of F data                                      
 Data: Fbar                set 1 with 1  pt atoms, deriv 1         
 Data: Sig of Fbar         set 1 with 1  pt atoms, deriv 1         
 Data: Del Ano (F+ - F-)   set 1 with 1  pt atoms, deriv 1         
 Data: sig of Del Ano      set 1 with 1  pt atoms, deriv 1         
 
 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
    2   0.230   0.450   0.165
    3   0.180   0.530   0.770
 
 Derivative            2:
  Site    X       Y      Z
 
 Derivative            3:
  Site    X       Y      Z
    1   0.180   0.530   0.770
 
 **********************************************************
 
 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   0.2513654    
 
 
 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   0.1020463     +/-   6.8996191E-02
 For this map the correlation of r.m.s. density
 in neighboring boxes is   0.1960384    
 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     0.438     0.167     0.385      70.790
      2     0.229     0.458     0.167      67.129

 Evaluation of this test soln with    2 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   -0.875   0.000  -0.771   8357.92     10022.4          2

 Cross-vectors for sites  2 and  1 (excluding origin; 1000 = 1 sigma):
  #      U        V      W      HEIGHT   PRED HEIGHT      SYMM#
   1   -0.208   0.292  -0.219   8302.40     4752.06          1
   2   -0.667   0.292  -0.552   8333.89     4752.06          1

 Cross-vectors for sites  2 and  2 (excluding origin; 1000 = 1 sigma):
  #      U        V      W      HEIGHT   PRED HEIGHT      SYMM#
   1   -0.458   0.000  -0.333   7125.06     9012.61          2

 Overall quality of this Patterson soln =  8836.41    
 Overall quality of the fit to patterson =  2.52063    
 Avg normalized peak height =  3951.76    
 
 
 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   0.439   0.160   0.381   0.565  19.512             13.28
    2   0.228   0.453   0.165   0.348  15.000             12.60
 
  -----------------------------------------------
       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     0.318     0.000     0.229     104.531

 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   -0.635   0.000  -0.458   21853.5     21853.5          2

 Overall quality of this Patterson soln =  7726.37    
 Overall quality of the fit to patterson = 0.138107E-05
 Avg normalized peak height =  5463.37    
 
 
 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   0.320   0.000   0.230   0.495  24.387             16.20

 Summary of scoring for this solution:
                           -- over many solutions--    -- this solution --
 Criteria                       MEAN          SD         VALUE        Z-SCORE
 Pattersons:                   4.46         2.21         9.96         2.49    
 Cross-validation Fourier:     10.7         2.66         31.9         7.96    
 NatFourier CCx100:            10.2         6.90         19.6         1.36    
 Mean figure of meritx100:    0.000E+00     8.71         66.2         7.59    
 Correction for Z-scores:                                            -5.28    

 Overall Z-score value:                                               14.1    

 
 ****** Overall analysis of phasing for solution            1************
 
 
 HEAVY:  Refine heavy atom parameters
 
 File title:                                                                                 
 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  16 COLUMNS IS: 
 combine.scl_1_2                                                                 
 COLUMN  0 : solve.data           (cols 1 to 10) and mir_fbar.scl        ,cols 1 to  
 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 : Native F data                                                           
 COLUMN 12 : Native sigma of F data                                                  
 COLUMN 13 : Fbar                set 1 with 1  pt atoms, deriv 1                     
 COLUMN 14 : Sig of Fbar         set 1 with 1  pt atoms, deriv 1                     
 COLUMN 15 : Del Ano (F+ - F-)   set 1 with 1  pt atoms, deriv 1                     
 COLUMN 16 : sig of Del Ano      set 1 with 1  pt atoms, deriv 1                     


 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     set 1 with 1  pt atoms, deriv 1                                                 
 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 (an MIR 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 1 with 1  pt atoms, deriv 1                                                 
 COLUMNS FOR F, SIGMA, AND ANOM DIFF and sig (=F+ - F-)   13   14    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 :     0.933*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      =    1804
 NUMBER OF F IN RES. LIMITS =    1804
 NUMBER OF F .GT. MIN <M>   =    1802
 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        63    88   105    93   145   131   204   262   336   377

 FIGURE OF MERIT WITH RESOLUTION
 DMIN:           TOTAL    9.91   6.56   5.22   4.46   3.96   3.60   3.32   3.10
 N:                1804    104    150    197    218    246    277    295    317
 MEAN FIG MERIT:   0.66   0.69   0.72   0.65   0.62   0.66   0.67   0.67   0.64







 COMPOUND  1          set 1 with 1  pt atoms, deriv 1                                                 
 DMIN:           TOTAL    9.91   6.56   5.22   4.46   3.96   3.60   3.32   3.10

 CENTRIC REFLNS:   261.    33.    35.    31.    31.    36.    34.    33.    28.
 RMS HA F:         35.5   47.8   41.1   41.4   30.4   36.3   29.3   23.0   25.4
 RMS RESIDUAL:     37.7   45.6   44.9   26.2   36.1   29.7   56.4   26.4   15.6
 RMS(FH)/RMS(E):   0.94   1.05   0.91   1.58   0.84   1.22   0.52   0.87   1.63
 CENTRIC R FACT:   0.54   0.48   0.59   0.44   0.60   0.54   0.59   0.57   0.43

 ACENTRIC REFLN:  1528.    70.   115.   165.   185.   210.   238.   257.   288.
 RMS DERIV FPH:   192.1  316.2  222.2  230.9  232.9  198.0  157.5  145.7  135.3
 RMS SIGMA FPH:    38.7   79.0   40.3   45.4   43.4   42.3   32.2   27.0   24.0
 RMS SIGMA FP:     38.9   79.4   40.8   46.0   42.5   42.7   32.4   27.3   24.3
 RMS HA F:         32.1   45.8   40.8   38.4   34.5   31.7   30.1   26.4   24.0
 RMS RESIDUAL:     38.7   55.4   47.7   56.3   41.3   40.2   30.7   28.6   26.5
 RMS(FH)/RMS(E):   0.83   0.83   0.85   0.68   0.83   0.79   0.98   0.92   0.90

 ANOM DIFFS:      1528.    70.   115.   165.   185.   210.   238.   257.   288.
 RMS OBS DIFF:     14.3   19.7   18.6   17.2   16.3   13.4   12.7   11.8   11.3
 RMS CALC DIFF:     9.7   12.6   11.6   11.0   10.1    9.8    9.6    8.5    7.7
 RMS RESIDUAL:     11.9   18.1   14.8   14.7   14.4   11.0   10.1    9.2    9.1
 RATIO ISO/ANO:    4.65   5.15   4.99   4.83   4.68   4.56   4.44   4.33   4.23

 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   45.7    2.4    0.0
 ANOMALOUS LOC:            0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0
 RMS FPH :               316.2  222.2  230.9  232.9  198.0  157.5  145.7  135.3
 RMS FH  :                45.8   40.8   38.4   34.5   31.7   30.1   26.4   24.0
 RMS SIGMA:              112.0   57.3   64.7   60.7   60.1   45.7   38.3   34.1







 COMPOUND  2          Native from dataset # 2 (an MIR 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:   259.    32.    35.    31.    31.    36.    34.    32.    28.
 RMS HA F:          0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0
 RMS RESIDUAL:     72.3   93.2   59.2   90.2   71.3   78.5   59.6   66.0   47.2
 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:  1502.    71.   115.   166.   187.   210.   243.   262.   248.
 RMS DERIV FPH:   193.0  321.8  217.1  231.8  231.3  192.1  160.5  149.3  133.5
 RMS SIGMA FPH:    15.2   25.0   17.0   18.3   18.1   15.2   12.7   11.6   10.5
 RMS SIGMA FP:     39.0   79.0   40.8   46.0   42.3   42.7   32.2   27.2   23.5
 RMS HA F:          0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0
 RMS RESIDUAL:     68.3   82.9   65.3   85.2   82.3   65.5   57.8   59.4   60.5
 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:             63.2   44.8   75.5   59.4   67.7   53.4   62.3   43.4
 RMS FPH :               321.8  217.1  231.8  231.3  192.1  160.5  149.3  133.5
 RMS FH  :                 0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0
 RMS SIGMA:               82.8   44.2   49.5   46.0   45.3   34.7   29.6   25.8







 COMPOUND  3          set 1 with 1  pt atoms, deriv 1                                                 
 DMIN:           TOTAL    9.91   6.56   5.22   4.46   3.96   3.60   3.32   3.10

 CENTRIC REFLNS:   260.    32.    35.    31.    31.    36.    34.    33.    28.
 RMS HA F:         70.8   96.0   86.6   74.7   72.0   63.2   54.1   56.6   47.4
 RMS RESIDUAL:     76.4   95.0   58.7   87.2   84.2   81.5   57.9   79.1   57.8
 RMS(FH)/RMS(E):   0.93   1.01   1.48   0.86   0.85   0.78   0.93   0.72   0.82
 CENTRIC R FACT:   0.59   0.49   0.59   0.58   0.67   0.59   0.59   0.63   0.56

 ACENTRIC REFLN:  1501.    71.   115.   166.   187.   209.   243.   262.   248.
 RMS DERIV FPH:   206.1  339.4  242.6  250.5  243.4  202.0  171.6  159.1  141.9
 RMS SIGMA FPH:    11.6   19.3   13.4   14.1   13.8   11.3    9.6    9.0    7.9
 RMS SIGMA FP:     39.0   79.0   40.8   46.0   42.3   42.5   32.2   27.2   23.5
 RMS HA F:         65.0   91.9   86.8   78.9   69.2   64.5   57.1   53.2   47.1
 RMS RESIDUAL:     66.1   85.1   62.3   86.4   79.7   64.4   52.2   55.9   57.2
 RMS(FH)/RMS(E):   0.98   1.08   1.39   0.91   0.87   1.00   1.09   0.95   0.82

 ESTIMATES OF LACK-OF-CLOSURE RESIDUALS LESS AVERAGE VALUE OF
 SIGMAS IN data (AS INPUT TO NEXT CYCLE)
 CENTRIC LOC:             68.0   45.8   73.2   75.4   72.1   52.0   76.4   54.9
 RMS FPH :               339.4  242.6  250.5  243.4  202.0  171.6  159.1  141.9
 RMS FH  :                91.9   86.8   78.9   69.2   64.5   57.1   53.2   47.1
 RMS SIGMA:               81.3   42.9   48.1   44.5   44.0   33.7   28.6   24.8

 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:   16.5    0.0    0.0    0.0    0.0    0.0   45.7    2.4    0.0
 
 Correlation of errors with other derivs:
 DERIV 2:           0.14   0.16   0.16   0.13   0.21   0.10   0.00   0.37   0.11
 DERIV 3:           0.16   0.21   0.15   0.15   0.27   0.05   0.01   0.32   0.18
 
 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:           0.34   0.32   0.47   0.51   0.33   0.25   0.29   0.30   0.33
 DERIV 3:           0.33   0.28   0.43   0.49   0.31   0.25   0.24   0.30   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:   56.3   44.5   39.2   73.6   63.0   60.7   50.3   64.9   46.2
    Uncorrelated:   22.7   45.0   21.7   17.2    0.0   30.1   17.8    0.0    0.0
 
 Correlation of errors with other derivs:
 DERIV 1:           0.14   0.16   0.16   0.13   0.21   0.10   0.00   0.37   0.11
 DERIV 3:           0.82   0.67   0.79   0.95   0.87   0.78   0.90   0.87   0.88
 
 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:   69.3    0.0   57.8   92.6   89.1   61.9   53.9   66.2   71.2
    Uncorrelated:   31.8    2.5   35.9   32.4   36.9   25.5   37.0   30.3   30.2
 
 Correlation of errors with other derivs:
 DERIV 1:           0.34   0.32   0.47   0.51   0.33   0.25   0.29   0.30   0.33
 DERIV 3:           0.87   0.87   0.83   0.87   0.88   0.89   0.83   0.89   0.90
 
 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:   56.3   44.5   39.2   73.6   63.0   60.7   50.3   65.0   46.2
    Uncorrelated:   33.7   51.4   23.7    0.0   41.5   38.9   13.0   40.1   29.7
 
 Correlation of errors with other derivs:
 DERIV 1:           0.16   0.21   0.15   0.15   0.27   0.05   0.01   0.32   0.18
 DERIV 2:           0.82   0.67   0.79   0.95   0.87   0.78   0.90   0.87   0.88
 
 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:   69.3    0.0   57.8   92.6   89.1   62.1   53.9   66.2   71.2
    Uncorrelated:   22.0   31.7   21.7   39.5   25.2   21.0   13.3   13.2   13.0
 
 Correlation of errors with other derivs:
 DERIV 1:           0.33   0.28   0.43   0.49   0.31   0.25   0.24   0.30   0.33
 DERIV 2:           0.87   0.87   0.83   0.87   0.88   0.89   0.83   0.89   0.90


 PARAMETER SHIFTS FOR DERIV  1 : set 1 with 1  pt atoms, deriv 1                                                 

                         SCALE FACTOR     OVERALL B
 CURRENT VALUES:          1.0000          0.0000



                    SITE  ATOM       OCCUP     X       Y       Z         B


 CURRENT VALUES:      1    Se       0.5653  0.4389  0.1600  0.3813   19.5118

 CURRENT VALUES:      2    Se       0.3476  0.2285  0.4528  0.1654   15.0000


 PARAMETER SHIFTS FOR DERIV  2 : Native from dataset # 2 (an MIR 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    Se       0.0100  0.0000  0.0000  0.0000    0.0000


 PARAMETER SHIFTS FOR DERIV  3 : set 1 with 1  pt atoms, deriv 1                                                 

                         SCALE FACTOR     OVERALL B
 CURRENT VALUES:          0.9332          0.0000



                    SITE  ATOM       OCCUP     X       Y       Z         B


 CURRENT VALUES:      1    Se       0.4955  0.3199  0.0000  0.2303   24.3873
 
 
 
 *************************************************************
 *************************************************************
 
 
 *** Summary of solutions and their relationships
  to each other and to check solution ***
 
 
 ----------------------------------------------------------
 solution #           1 with overall quality =   14.12432    
 Derivative            1 with            2 sites.
 Overall scale =    1.000000     and  overall b of   0.0000000E+00
  0.4388599      0.1600000      0.3813435      0.5652557       19.51178    
  0.2284834      0.4528124      0.1654287      0.3475744       15.00000    
 Derivative            3 with            1 sites.
 Overall scale =   0.9332134     and  overall b of   0.0000000E+00
  0.3199110      0.0000000E+00  0.2303295      0.4954869       24.38735    
 Best match of solution 1 -> solution 2:

 -------- solution 1 --------    -------------solution 2 ------
 site     x        y        z    site     x        y        z     DIST (A)
 Derivative  1
  1    0.439    0.160    0.381    1    0.440    0.160    0.380    0.11
  2    0.228    0.453    0.165    2    0.230    0.450    0.165    0.14
 Derivative  3
  1    0.320    0.000    0.230    1    0.320    0.030    0.230    0.84
 Comparison of this solution with check solution:
 Number of sites in this solution matching check=           3
 ... and number not matching =            0
 by derivative, this is...
 Deriv		nsame		ndifferent
           1           2           0
           2           0           0
           3           1           0
 All sites in this solution are contained in check soln
 
 
