       The date today is 29-dec-98.  Your license expires on 15-dec-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 see "www.solve.lanl.gov" for on-line help   *
        *******************************************************

               (version 1.12  of 29-Dec-1998 / Size =  6)
   Tom Terwilliger, Los Alamos National Laboratory, "terwilliger@LANL.gov"

 Rescaling standard dataset to put it on approximate absolute scale.  NRES = 
         100;  <F**2> expected =    98000.00    
 ;  <F**2> observed in lowest resolution shell =    342822.8    
   ... Scale factor =   0.2858620    

 --------------------------------------------------

  *** 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       234      97.9
    2     4.500       317       312      98.4
    3     4.200       120       118      98.3
    4     3.975       120       119      99.2
    5     3.750       155       155     100.0
    6     3.600       112       108      96.4
    7     3.450       143       140      97.9
    8     3.300       172       166      96.5
    9     3.150       190       188      98.9
   10     3.000       254       250      98.4

 total               1822      1790      98.2


 Completeness of dataset            2  ( F >    2.000000     * sigma)
 set 2                                                                          
  
 Reflections observed:

                    Possible  Found     % complete
 shell     dmin

    1     6.000       239       233      97.5
    2     4.500       317       308      97.2
    3     4.200       120       116      96.7
    4     3.975       120       118      98.3
    5     3.750       155       151      97.4
    6     3.600       112       110      98.2
    7     3.450       143       141      98.6
    8     3.300       172       167      97.1
    9     3.150       190       185      97.4
   10     3.000       254       249      98.0

 total               1822      1778      97.6


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

                    Possible  Found     % complete
 shell     dmin

    1     6.000       239       235      98.3
    2     4.500       317       309      97.5
    3     4.200       120       119      99.2
    4     3.975       120       118      98.3
    5     3.750       155       153      98.7
    6     3.600       112       108      96.4
    7     3.450       143       137      95.8
    8     3.300       172       168      97.7
    9     3.150       190       187      98.4
   10     3.000       254       250      98.4

 total               1822      1784      97.9

  ** R-factors for F-bar data dispersive  differences **


 Dispersive differences lambda            2 - lambda            1


 Differences by shell:

  shell   dmin    nobs      Fbar      delta     R     scale   min    max

    1     6.000   225     203.963     9.772   0.048   1.000  0.976  1.021
    2     4.500   302     194.527    10.336   0.053   1.001  0.981  1.026
    3     4.200   111     184.665     8.037   0.044   1.001  0.985  1.021
    4     3.975   113     151.262     7.160   0.047   1.001  0.984  1.019
    5     3.750   149     145.570     7.571   0.052   1.001  0.985  1.019
    6     3.600   105     128.219     5.548   0.043   0.999  0.981  1.023
    7     3.450   136     104.001     5.004   0.048   1.001  0.982  1.023
    8     3.300   160      99.365     5.243   0.053   1.000  0.976  1.017
    9     3.150   183      98.739     4.893   0.050   1.001  0.980  1.024
   10     3.000   241      84.666     4.229   0.050   1.001  0.976  1.025

 Total:          1725     142.550     7.053   0.049   1.001


 Dispersive differences lambda            3 - lambda            1


 Differences by shell:

  shell   dmin    nobs      Fbar      delta     R     scale   min    max

    1     6.000   229     209.945    14.466   0.069   1.000  0.973  1.023
    2     4.500   304     194.154    13.044   0.067   1.001  0.975  1.025
    3     4.200   117     188.501    12.798   0.068   1.002  0.977  1.018
    4     3.975   117     152.981    11.838   0.077   1.001  0.980  1.022
    5     3.750   151     149.253     9.155   0.061   1.000  0.976  1.023
    6     3.600   104     125.400     9.260   0.074   1.000  0.976  1.020
    7     3.450   136     103.006     8.829   0.086   1.001  0.963  1.030
    8     3.300   162     100.533     7.275   0.072   1.000  0.973  1.031
    9     3.150   186     100.406     8.736   0.087   1.000  0.960  1.037
   10     3.000   245      87.288     6.972   0.080   1.001  0.977  1.031

 Total:          1751     144.483    10.405   0.072   1.000


 Dispersive differences lambda            3 - lambda            2


 Differences by shell:

  shell   dmin    nobs      Fbar      delta     R     scale   min    max

    1     6.000   228     207.150    12.172   0.059   1.001  0.975  1.024
    2     4.500   299     193.744    10.907   0.056   0.998  0.979  1.019
    3     4.200   114     183.390     9.966   0.054   1.000  0.983  1.017
    4     3.975   114     151.341     9.162   0.061   1.000  0.977  1.021
    5     3.750   147     144.039     8.434   0.059   1.000  0.979  1.022
    6     3.600   107     129.377     7.341   0.057   1.001  0.984  1.021
    7     3.450   134     102.405     6.849   0.067   1.000  0.976  1.024
    8     3.300   162     100.963     6.293   0.062   1.000  0.976  1.022
    9     3.150   182      97.825     6.498   0.066   1.000  0.977  1.025
   10     3.000   244      86.034     5.589   0.065   0.999  0.982  1.026

 Total:          1731     142.814     8.507   0.060   1.000


 anomalous differences lambda            1


 Differences by shell:

  shell   dmin    nobs      Fbar      delta     R     scale   min    max

    1     6.000   230     212.284    15.406   0.073   1.002  0.976  1.038
    2     4.500   308     197.734    15.825   0.080   1.003  0.971  1.031
    3     4.200   114     183.119    12.977   0.071   1.001  0.970  1.032
    4     3.975   116     152.731    10.859   0.071   1.001  0.976  1.020
    5     3.750   151     149.324    10.850   0.073   0.999  0.977  1.023
    6     3.600   106     128.221     8.040   0.063   1.000  0.965  1.025
    7     3.450   140     106.389     8.967   0.084   0.999  0.962  1.025
    8     3.300   163     101.459     8.206   0.081   1.000  0.969  1.030
    9     3.150   185      99.650     8.516   0.085   1.001  0.974  1.023
   10     3.000   246      86.629     6.497   0.075   1.001  0.973  1.033

 Total:          1759     145.331    11.037   0.076   1.001


 anomalous differences lambda            2


 Differences by shell:

  shell   dmin    nobs      Fbar      delta     R     scale   min    max

    1     6.000   224     201.827    16.243   0.080   1.002  0.971  1.040
    2     4.500   301     193.273    14.162   0.073   1.003  0.972  1.033
    3     4.200   112     177.755    12.332   0.069   1.000  0.972  1.024
    4     3.975   118     157.956    12.079   0.076   0.999  0.969  1.029
    5     3.750   150     145.461    12.519   0.086   0.999  0.974  1.026
    6     3.600   109     131.137    12.194   0.093   1.001  0.975  1.030
    7     3.450   139     106.858    10.466   0.098   1.000  0.972  1.031
    8     3.300   165     104.591     9.393   0.090   1.003  0.964  1.034
    9     3.150   183      99.422     8.427   0.085   1.002  0.966  1.033
   10     3.000   248      86.996     9.508   0.109   1.003  0.974  1.046

 Total:          1749     142.896    11.904   0.083   1.002


 anomalous differences lambda            3


 Differences by shell:

  shell   dmin    nobs      Fbar      delta     R     scale   min    max

    1     6.000   227     204.040    14.651   0.072   1.004  0.972  1.048
    2     4.500   303     195.149    14.132   0.072   1.001  0.970  1.032
    3     4.200   117     184.130    14.980   0.081   1.002  0.977  1.038
    4     3.975   116     153.448    12.473   0.081   0.999  0.974  1.028
    5     3.750   149     148.871    10.832   0.073   1.000  0.969  1.031
    6     3.600   108     128.507    10.679   0.083   1.001  0.972  1.034
    7     3.450   136     103.914     9.143   0.088   1.000  0.971  1.023
    8     3.300   168     104.251     8.858   0.085   1.002  0.979  1.038
    9     3.150   187     101.072     8.829   0.087   1.000  0.973  1.027
   10     3.000   247      87.750     7.737   0.088   1.001  0.966  1.030

 Total:          1758     143.955    11.302   0.079   1.001

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


 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


 CC of anomalous differences at different wavelengths
 For wavlength            1 vs            2:
 RMS del ano for these two:   15.45747       16.46209    
 CC for these two wavelengths =  0.2177653    
 For wavlength            1 vs            3:
 RMS del ano for these two:   15.62150       15.60898    
 CC for these two wavelengths =  0.1505507    
 For wavlength            2 vs            3:
 RMS del ano for these two:   16.31091       15.55310    
 CC for these two wavelengths =  0.2303792    
 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                                                                 
  

 Analysis of correlation of origin-removed Patterson maps
 List of maps:
 1  scratch_madbst.patt                                                             
 2  scratch_madmrg_iso.patt                                                         
 3  scratch_madmrg_ano.patt                                                         
 4  scratch_anomalous_l1.patt                                                       
 5  scratch_anomalous_l2.patt                                                       
 6  scratch_anomalous_l3.patt                                                       
 7  scratch_dispersive_l1_l2.patt                                                   
 8  scratch_dispersive_l1_l3.patt                                                   
 9  scratch_dispersive_l2_l3.patt                                                   
  1    1.00  0.18  0.39  0.07  0.27  0.12  0.01  0.33  0.22
  2    0.18  1.00  0.09  0.12  0.14  0.03  0.34  0.52  0.33
  3    0.39  0.09  1.00  0.35  0.57  0.43  0.08  0.05  0.04
  4    0.07  0.12  0.35  1.00  0.10  0.12  0.14  0.15  0.11
  5    0.27  0.14  0.57  0.10  1.00  0.15  0.08  0.05  0.05
  6    0.12  0.03  0.43  0.12  0.15  1.00  0.14  0.05  0.10
  7    0.01  0.34  0.08  0.14  0.08  0.14  1.00  0.49  0.17
  8    0.33  0.52  0.05  0.15  0.05  0.05  0.49  1.00  0.35
  9    0.22  0.33  0.04  0.11  0.05  0.10  0.17  0.35  1.00

 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 =    346956.2    
   ... Scale factor =   0.2824564    
 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       315      99.4
    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      1776      97.5

 ** R-factors for F-bar data isomorphous differences **


 isomorphous differences derivs            1 - native


 Differences by shell:

  shell   dmin    nobs      Fbar      delta     R     scale   min    max

    1     6.000   237     223.063    66.040   0.296   0.996  0.903  1.108
    2     4.500   315     199.178    55.621   0.279   1.005  0.903  1.122
    3     4.200   120     186.327    47.381   0.254   1.008  0.940  1.079
    4     3.975   119     152.668    47.091   0.308   1.005  0.890  1.117
    5     3.750   155     142.184    45.405   0.319   1.000  0.922  1.101
    6     3.600   112     130.592    40.444   0.310   1.005  0.923  1.088
    7     3.450   143     112.373    36.938   0.329   1.000  0.923  1.092
    8     3.300   172     105.936    37.564   0.355   1.001  0.906  1.107
    9     3.150   189      97.647    33.738   0.346   1.003  0.923  1.099
   10     3.000   212      88.795    31.165   0.351   1.006  0.930  1.120

 Total:          1774     149.024    45.522   0.305   1.003

  **  R-factors for anomalous differences **



 anomalous differences deriv            1


 Differences by shell:

  shell   dmin    nobs      Fbar      delta     R     scale   min    max

    1     6.000   232     212.126    22.282   0.105   1.001  0.968  1.038
    2     4.500   311     194.438    19.314   0.099   1.005  0.963  1.041
    3     4.200   118     182.266    16.236   0.089   1.006  0.979  1.029
    4     3.975   117     155.069    13.689   0.088   1.002  0.972  1.036
    5     3.750   153     141.568    11.977   0.085   1.001  0.959  1.046
    6     3.600   111     132.610    13.346   0.101   1.000  0.963  1.039
    7     3.450   140     103.901     9.460   0.091   1.000  0.962  1.038
    8     3.300   169     110.066    10.060   0.091   0.997  0.954  1.032
    9     3.150   188      94.345     8.390   0.089   0.998  0.960  1.041
   10     3.000   208      86.699     7.543   0.087   0.998  0.955  1.034

 Total:          1747     145.753    13.840   0.095   1.001

 Analysis of correlation of origin-removed Patterson maps
 List of maps:
 1  scratch_anomalous_d1.patt                                                       
 2  scratch_isomorphous_d1.patt                                                     
  1    1.00  0.05
  2    0.05  1.00

 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:      20  (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:        10  (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


 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

 **********************************************************

 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   0.2561631    


 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   7.7416331E-02 +/-   4.6648283E-02
 For this map the correlation of r.m.s. density
 in neighboring boxes is   0.1693579    
 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     0.125     0.385      76.424
      2     0.229     0.417     0.167      70.713

 Evaluation of this test soln with    2 sites after optimizing 
 occupancy of each site

 Cross-vectors for sites  1 and  1 (excluding origin):
  #      U        V      W      HEIGHT   PRED HEIGHT      SYMM#
   1   -0.885   0.000  -0.771   10119.3     11681.1          2

 Cross-vectors for sites  2 and  1 (excluding origin):
  #      U        V      W      HEIGHT   PRED HEIGHT      SYMM#
   1   -0.214   0.292  -0.219   9046.66     5404.16          1
   2   -0.672   0.292  -0.552   8605.78     5404.16          1

 Cross-vectors for sites  2 and  2 (excluding origin):
  #      U        V      W      HEIGHT   PRED HEIGHT      SYMM#
   1   -0.458   0.000  -0.333   8155.84     10000.7          2

 Overall quality of this Patterson soln =  10031.1    
 Overall quality of the fit to patterson =  2.42327    
 Avg normalized peak height =  4486.06    


 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   0.441   0.125   0.385   0.834  37.500             13.87
    2   0.231   0.414   0.168   0.258  15.000             12.18

  -----------------------------------------------
       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     103.775

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

 Cross-vectors for sites  1 and  1 (excluding origin):
  #      U        V      W      HEIGHT   PRED HEIGHT      SYMM#
   1   -0.635   0.000  -0.458   21538.7     21538.7          2

 Overall quality of this Patterson soln =  7615.06    
 Overall quality of the fit to patterson = 0.138107E-05
 Avg normalized peak height =  5384.66    


 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   0.619  27.034             14.24

 Summary of scoring for this solution:
                           -- over many solutions--    -- this solution --
 Criteria                       MEAN          SD         VALUE        Z-SCORE
 Pattersons:                   4.31         2.60         10.8         2.49    
 Cross-validation Fourier:     10.7         3.55         30.5         5.57    
 NatFourier CCx100:            7.74         4.66         16.9         1.97    
 Mean figure of meritx100:    0.000E+00     7.16         71.7         10.0    
 Correction for Z-scores:                                            -5.30    

 Overall Z-score value:                                               14.7    


 ****** 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


 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 :     0.866*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      =    1802
 NUMBER OF F IN RES. LIMITS =    1802
 NUMBER OF F .GT. MIN <M>   =    1799
 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       48   63   70   86  101  103  195  251  363  522

 FIGURE OF MERIT WITH RESOLUTION
 DMIN:           TOTAL    9.91   6.56   5.22   4.46   3.96   3.60   3.32   3.09
 N:                1802    103    150    198    219    245    278    295    314
 MEAN FIG MERIT:   0.72   0.73   0.75   0.70   0.67   0.71   0.74   0.73   0.72







 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   3.09

 CENTRIC REFLNS:   260.    32.    34.    31.    31.    36.    34.    33.    29.
 RMS HA F:         39.0   61.1   45.4   47.7   31.9   35.7   28.9   22.0   21.0
 RMS RESIDUAL:     33.8   53.5   42.2   32.1   36.7   28.2   23.8   23.7   13.5
 RMS(FH)/RMS(E):   1.15   1.14   1.08   1.49   0.87   1.26   1.21   0.93   1.55
 CENTRIC R FACT:   0.59   0.53   0.62   0.51   0.62   0.70   0.57   0.64   0.54

 ACENTRIC REFLN:  1528.    70.   116.   166.   187.   209.   239.   256.   285.
 RMS DERIV FPH:   178.2  316.3  218.8  229.1  221.6  179.0  136.5  120.4  105.9
 RMS SIGMA FPH:    35.9   79.5   39.4   45.5   40.9   36.8   27.0   22.5   19.0
 RMS SIGMA FP:     36.2   79.9   39.8   46.0   41.3   37.2   27.3   22.8   19.2
 RMS HA F:         33.9   57.6   48.2   44.1   36.7   31.9   28.9   24.2   20.7
 RMS RESIDUAL:     36.6   58.3   45.3   55.4   39.7   36.6   27.1   24.9   23.2
 RMS(FH)/RMS(E):   0.93   0.99   1.06   0.80   0.92   0.87   1.07   0.97   0.89

 ANOM DIFFS:      1528.    70.   116.   166.   187.   209.   239.   256.   285.
 RMS OBS DIFF:     14.5   20.1   19.1   18.6   16.5   13.4   13.0   10.8   10.8
 RMS CALC DIFF:     9.9   15.1   12.9   12.5   10.4    9.7    9.2    7.8    6.9
 RMS RESIDUAL:     11.5   19.1   14.9   15.0   14.4   10.4    9.0    7.8    7.9
 RATIO ISO/ANO:    4.65   5.15   4.99   4.83   4.69   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    0.0    7.5    0.0
 ANOMALOUS LOC:            0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0
 RMS FPH :               316.3  218.8  229.1  221.6  179.0  136.5  120.4  105.9
 RMS FH  :                57.6   48.2   44.1   36.7   31.9   28.9   24.2   20.7
 RMS SIGMA:              112.7   56.0   64.7   58.2   52.3   38.4   32.0   27.0







 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   3.09

 CENTRIC REFLNS:   258.    31.    34.    31.    31.    36.    34.    32.    29.
 RMS HA F:          0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0
 RMS RESIDUAL:     72.6   93.9   62.1   91.0   67.0   76.7   74.3   57.8   42.1
 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:  1503.    71.   116.   167.   188.   209.   244.   262.   246.
 RMS DERIV FPH:   178.2  322.1  214.5  227.3  218.6  172.5  138.5  120.4  105.1
 RMS SIGMA FPH:    14.0   25.0   16.8   18.0   17.1   13.7   11.0    9.4    8.3
 RMS SIGMA FP:     36.4   79.5   39.8   46.0   41.3   37.2   27.1   22.7   18.8
 RMS HA F:          0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0
 RMS RESIDUAL:     63.5   85.1   66.5   82.2   81.2   60.2   52.6   50.4   48.0
 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:             63.5   48.4   76.5   53.9   68.0   71.3   54.7   39.4
 RMS FPH :               322.1  214.5  227.3  218.6  172.5  138.5  120.4  105.1
 RMS FH  :                 0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0
 RMS SIGMA:               83.3   43.2   49.4   44.7   39.6   29.2   24.5   20.5







 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   3.09

 CENTRIC REFLNS:   257.    31.    34.    31.    29.    36.    34.    33.    29.
 RMS HA F:         85.1  117.4  105.4   91.0   86.7   75.7   64.3   66.6   56.1
 RMS RESIDUAL:     79.0  104.2   60.7   89.0   87.3   76.9   82.3   66.4   55.1
 RMS(FH)/RMS(E):   1.08   1.13   1.74   1.02   0.99   0.98   0.78   1.00   1.02
 CENTRIC R FACT:   0.55   0.47   0.51   0.57   0.58   0.68   0.53   0.59   0.46

 ACENTRIC REFLN:  1502.    71.   116.   167.   188.   208.   244.   262.   246.
 RMS DERIV FPH:   205.4  364.5  260.3  266.5  247.7  194.6  159.6  138.9  119.5
 RMS SIGMA FPH:    11.5   20.8   14.4   15.0   14.0   10.9    9.0    7.7    6.6
 RMS SIGMA FP:     36.4   79.5   39.8   46.0   41.3   37.0   27.1   22.7   18.8
 RMS HA F:         78.3  114.0  106.5   95.6   83.6   77.4   67.8   62.5   54.8
 RMS RESIDUAL:     62.8   92.5   66.0   81.6   82.9   58.2   49.4   48.5   45.1
 RMS(FH)/RMS(E):   1.25   1.23   1.61   1.17   1.01   1.33   1.37   1.29   1.21

 ESTIMATES OF LACK-OF-CLOSURE RESIDUALS LESS AVERAGE VALUE OF
 SIGMAS IN data (AS INPUT TO NEXT CYCLE)
 CENTRIC LOC:             79.5   47.9   75.2   78.0   68.8   79.8   63.9   53.1
 RMS FPH :               364.5  260.3  266.5  247.7  194.6  159.6  138.9  119.5
 RMS FH  :               114.0  106.5   95.6   83.6   77.4   67.8   62.5   54.8
 RMS SIGMA:               82.2   42.4   48.3   43.6   38.6   28.5   24.0   19.9

 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   3.09
 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:    2.7    0.0    0.0    0.0    0.0    0.0    0.0    7.5    0.0

 Correlation of errors with other derivs:
 DERIV 2:           0.16   0.11   0.10   0.17   0.18   0.19   0.25   0.31   0.22
 DERIV 3:           0.17   0.24   0.00   0.17   0.17   0.11   0.29   0.25   0.12

 ACENTRIC REFLECTIONS:
 DMIN:            ALL      9.91   6.56   5.22   4.46   3.96   3.60   3.32   3.09
 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   0.41   0.45   0.31   0.27   0.29   0.33   0.42
 DERIV 3:           0.31   0.25   0.35   0.42   0.28   0.26   0.28   0.30   0.36

 DERIVATIVE:            2
 CENTRIC REFLECTIONS:
 DMIN:            ALL      9.91   6.56   5.22   4.46   3.96   3.60   3.32   3.09
 RMS errors correlated and uncorrelated with others in group:
      Correlated:   54.3   33.4   14.3   71.9   64.4   57.1   69.9   56.4   40.1
    Uncorrelated:   30.5   54.1   46.3   26.4    0.0   36.8   14.3    0.0    0.0

 Correlation of errors with other derivs:
 DERIV 1:           0.16   0.11   0.10   0.17   0.18   0.19   0.25   0.31   0.22
 DERIV 3:           0.74   0.53   0.38   0.89   0.93   0.73   0.85   0.90   0.76

 ACENTRIC REFLECTIONS:
 DMIN:            ALL      9.91   6.56   5.22   4.46   3.96   3.60   3.32   3.09
 Errors correlated and uncorrelated with others in group:
      Correlated:   63.0    0.0   58.1   83.7   91.2   55.8   53.5   55.2   53.2
    Uncorrelated:   32.3   24.3   41.8   40.4   29.4   31.5   31.1   28.7   30.6

 Correlation of errors with other derivs:
 DERIV 1:           0.34   0.32   0.41   0.45   0.31   0.27   0.29   0.33   0.42
 DERIV 3:           0.84   0.80   0.76   0.85   0.88   0.85   0.84   0.84   0.82

 DERIVATIVE:            3
 CENTRIC REFLECTIONS:
 DMIN:            ALL      9.91   6.56   5.22   4.46   3.96   3.60   3.32   3.09
 RMS errors correlated and uncorrelated with others in group:
      Correlated:   54.2   33.4   14.3   71.9   63.9   57.1   69.9   56.5   40.1
    Uncorrelated:   43.0   72.2   45.7   22.2   44.7   38.4   38.5   30.0   34.8

 Correlation of errors with other derivs:
 DERIV 1:           0.17   0.24   0.00   0.17   0.17   0.11   0.29   0.25   0.12
 DERIV 2:           0.74   0.53   0.38   0.89   0.93   0.73   0.85   0.90   0.76

 ACENTRIC REFLECTIONS:
 DMIN:            ALL      9.91   6.56   5.22   4.46   3.96   3.60   3.32   3.09
 Errors correlated and uncorrelated with others in group:
      Correlated:   63.1    0.0   58.1   83.7   91.2   56.0   53.5   55.2   53.2
    Uncorrelated:   29.0   57.0   37.1   36.9   37.6   22.3   16.2   21.1   19.3

 Correlation of errors with other derivs:
 DERIV 1:           0.31   0.25   0.35   0.42   0.28   0.26   0.28   0.30   0.36
 DERIV 2:           0.84   0.80   0.76   0.85   0.88   0.85   0.84   0.84   0.82


 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    LAM2     0.8340  0.4413  0.1253  0.3851   37.4998

 CURRENT VALUES:      2    LAM2     0.2585  0.2307  0.4144  0.1685   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    NATV     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:          0.8657          0.0000



                    SITE  ATOM       OCCUP     X       Y       Z         B


 CURRENT VALUES:      1    Pt       0.6188  0.3197  0.0000  0.2301   27.0336



 *************************************************************
 *************************************************************


 *** Summary of solutions and their relationships to each other ***


 ----------------------------------------------------------
 solution #           1 with overall quality =   14.74681    
 Derivative            1 with            2 sites.
 Overall scale =    1.000000     and  overall b of   0.0000000E+00
  0.4413396      0.1253057      0.3851011      0.8340427       37.49976    
  0.2306763      0.4143770      0.1684940      0.2584701       15.00000    
 Derivative            3 with            1 sites.
 Overall scale =   0.8657457     and  overall b of   0.0000000E+00
  0.3197235      0.0000000E+00  0.2301279      0.6188409       27.03363    

