       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 = 
         200;  <F**2> expected =    196000.0    
 ;  <F**2> observed in lowest resolution shell =    345916.7    
   ... Scale factor =   0.5666105    
 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       253      99.6

 total               1822      1821      99.9

 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            2
  derivatives written to:
 mir_fbar.scl                                                                   
  

 Fnative, sigma, and (F+,sigma,F-,sig) for            2 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       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       253      99.6

 total               1822      1821      99.9

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

  *** Analysis of this scaled deriv data set *** 

  ** Completeness of Fbar data for each  derivative: ** 


 Derivative            1
 set 1 with 1 hg atoms, derivative 1                                            
  

 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       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       189      99.5
   10     3.000       254       254     100.0

 total               1822      1820      99.9

 Derivative            2
 deriv 2 set 1, Iodine                                                          
  

 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

 ** 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   238     314.782    92.615   0.294   0.996  0.896  1.098
    2     4.500   317     275.747    76.029   0.276   0.991  0.896  1.071
    3     4.200   120     261.815    71.774   0.274   0.996  0.918  1.073
    4     3.975   119     224.860    69.886   0.311   1.005  0.927  1.085
    5     3.750   155     208.975    66.493   0.318   0.999  0.912  1.087
    6     3.600   112     185.323    56.640   0.306   1.006  0.928  1.091
    7     3.450   143     143.331    54.660   0.381   1.002  0.897  1.103
    8     3.300   172     149.700    52.228   0.349   1.002  0.888  1.149
    9     3.150   189     139.262    45.095   0.324   0.999  0.866  1.116
   10     3.000   253     122.525    46.310   0.378   0.995  0.894  1.110

 Total:          1818     207.490    64.225   0.310   0.998

 isomorphous differences derivs            2 - native


 Differences by shell:

  shell   dmin    nobs      Fbar      delta     R     scale   min    max

    1     6.000   239     315.783    71.409   0.226   0.996  0.933  1.059
    2     4.500   317     275.747    53.533   0.194   0.996  0.906  1.085
    3     4.200   120     261.815    48.489   0.185   1.001  0.936  1.068
    4     3.975   119     221.147    45.121   0.204   1.002  0.928  1.067
    5     3.750   155     208.975    47.804   0.229   1.002  0.929  1.093
    6     3.600   112     185.323    42.933   0.232   0.996  0.919  1.081
    7     3.450   143     143.331    36.388   0.254   1.000  0.929  1.078
    8     3.300   172     149.700    37.568   0.251   0.998  0.933  1.071
    9     3.150   190     139.180    35.888   0.258   0.994  0.921  1.070
   10     3.000   253     122.525    31.823   0.260   0.999  0.910  1.115

 Total:          1820     207.392    46.142   0.222   0.998

  **  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     296.065    23.415   0.079   1.002  0.970  1.045
    2     4.500   311     273.493    23.524   0.086   0.999  0.965  1.030
    3     4.200   119     260.496    21.324   0.082   1.000  0.961  1.027
    4     3.975   117     216.457    16.827   0.078   1.001  0.975  1.031
    5     3.750   150     204.517    15.195   0.074   1.000  0.967  1.030
    6     3.600   109     172.658    13.015   0.075   1.001  0.974  1.034
    7     3.450   141     152.498    13.072   0.086   1.000  0.968  1.025
    8     3.300   165     140.869    10.776   0.076   1.000  0.968  1.028
    9     3.150   185     135.721    11.715   0.086   1.000  0.973  1.027
   10     3.000   248     118.594     9.011   0.076   1.001  0.966  1.029

 Total:          1777     201.930    16.306   0.081   1.000


 anomalous differences deriv            2


 Differences by shell:

  shell   dmin    nobs      Fbar      delta     R     scale   min    max

    1     6.000   232     304.185    24.473   0.080   1.007  0.972  1.041
    2     4.500   307     268.256    19.855   0.074   1.002  0.968  1.027
    3     4.200   115     247.709    15.591   0.063   0.999  0.963  1.021
    4     3.975   118     214.223    15.909   0.074   1.000  0.967  1.020
    5     3.750   151     202.983    14.916   0.073   0.999  0.966  1.024
    6     3.600   111     183.478    15.556   0.085   0.999  0.968  1.025
    7     3.450   142     150.000    11.591   0.077   1.001  0.965  1.025
    8     3.300   166     145.922    11.032   0.076   1.002  0.963  1.035
    9     3.150   186     135.214     9.931   0.073   1.002  0.977  1.036
   10     3.000   250     119.367     9.978   0.084   1.003  0.968  1.032

 Total:          1778     201.474    15.321   0.076   1.002

 Analysis of correlation of origin-removed Patterson maps
 List of maps:
 1  scratch_anomalous_d1.patt                                                       
 2  scratch_anomalous_d2.patt                                                       
 3  scratch_isomorphous_d1.patt                                                     
 4  scratch_isomorphous_d2.patt                                                     
  1    1.00  0.12  0.01  0.04
  2    0.12  1.00  0.08 -0.01
  3    0.01  0.08  1.00  0.08
  4    0.04 -0.01  0.08  1.00

 Script file suitable for running SOLVE written to:
 solve_mir.script


 ----------NEW DATASET BEGINS HERE---------------

 Rescaling standard dataset to put it on approximate absolute scale.  NRES = 
         200;  <F**2> expected =    196000.0    
 ;  <F**2> observed in lowest resolution shell =    345916.7    
   ... Scale factor =   0.5666105    
 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       253      99.6

 total               1822      1821      99.9

 SCALE_MIR for dataset            2
 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_2                                                                 
  

 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       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       253      99.6

 total               1822      1821      99.9

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

  *** Analysis of this scaled deriv data set *** 

  ** Completeness of Fbar data for each  derivative: ** 


 Derivative            1
 set 2 with 1 hg atoms, derivative 1                                            
  

 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

 ** 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   239     315.783    86.986   0.275   0.994  0.875  1.095
    2     4.500   316     274.935    68.147   0.248   0.994  0.897  1.065
    3     4.200   120     261.815    58.505   0.223   1.004  0.913  1.086
    4     3.975   120     224.042    63.498   0.283   1.003  0.917  1.064
    5     3.750   155     208.975    60.924   0.292   1.005  0.943  1.087
    6     3.600   112     185.323    46.575   0.251   0.999  0.920  1.077
    7     3.450   143     143.331    45.515   0.318   1.001  0.903  1.099
    8     3.300   172     149.700    45.981   0.307   0.995  0.896  1.114
    9     3.150   190     139.180    40.155   0.289   0.994  0.887  1.122
   10     3.000   253     122.525    40.095   0.327   0.993  0.892  1.121

 Total:          1820     207.412    57.041   0.275   0.997

  **  R-factors for anomalous differences **



 anomalous differences deriv            1


 Differences by shell:

  shell   dmin    nobs      Fbar      delta     R     scale   min    max

    1     6.000   230     301.048    24.140   0.080   1.002  0.972  1.036
    2     4.500   308     269.399    22.692   0.084   1.001  0.962  1.035
    3     4.200   117     253.585    21.082   0.083   1.000  0.971  1.034
    4     3.975   117     208.899    15.729   0.075   1.001  0.971  1.027
    5     3.750   151     200.279    15.997   0.080   0.999  0.969  1.031
    6     3.600   110     180.832    14.057   0.078   1.000  0.968  1.038
    7     3.450   139     148.407    12.083   0.081   0.999  0.952  1.031
    8     3.300   169     148.703    12.167   0.082   0.999  0.952  1.045
    9     3.150   185     128.940    10.858   0.084   0.999  0.968  1.038
   10     3.000   247     121.395     9.242   0.076   0.999  0.967  1.030

 Total:          1773     200.822    16.265   0.081   1.000

 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            2 MIR and           0
  MAD datasets to form a composite dataset 


 ----------NEW DATASET BEGINS HERE---------------

  ****   SOLVE:  Solutions to MIR or SIR datasets  ******

 Derivatives considered:              4  (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:                5  (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             5

      2             5

      3            -1

      4             5


 Correlated phasing used (CORRELPHASE)
 Standard difference fouriers will be calculated for derivative            1
 Standard difference fouriers will be calculated for derivative            2
 Standard difference fouriers will be calculated for derivative            3
 Standard difference fouriers will be calculated for derivative            4
 For derivative            4 the corresponding native data 
 will be read from columns          11 and           12
 For derivative            4 the corresponding native dataset is "derivative" 
           3

 Datafile with           16 columns of data:
 Title:mir_fbar.scl         (cols 1 to 10) and mir_fbar.scl_2      
 Data: Native F data                                               
 Data: Native sigma of F data                                      
 Data: Fbar                set 1 with 1 hg atoms, derivative 1     
 Data: Sig of Fbar         set 1 with 1 hg atoms, derivative 1     
 Data: Del Ano (F+ - F-)   set 1 with 1 hg atoms, derivative 1     
 Data: sig of Del Ano      set 1 with 1 hg atoms, derivative 1     
 Data: Fbar                deriv 2 set 1, Iodine                   
 Data: Sig of Fbar         deriv 2 set 1, Iodine                   
 Data: Del Ano (F+ - F-)   deriv 2 set 1, Iodine                   
 Data: sig of Del Ano      deriv 2 set 1, Iodine                   
 Data: Native F data                                               
 Data: Native sigma of F data                                      
 Data: Fbar                set 2 with 1 hg atoms, derivative 1     
 Data: Sig of Fbar         set 2 with 1 hg atoms, derivative 1     
 Data: Del Ano (F+ - F-)   set 2 with 1 hg atoms, derivative 1     
 Data: sig of Del Ano      set 2 with 1 hg atoms, derivative 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:            7           8
           9          10
 Fder,sig,Delano,sig deriv            3 from cols:           11          12
           0           0
 Fder,sig,Delano,sig deriv            4 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   0.3412663    


 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   0.1304317     +/-   6.3971326E-02
 For this map the correlation of r.m.s. density
 in neighboring boxes is   0.3298505    
 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     0.563     0.139     0.115     101.525

 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   -1.125   0.000  -0.229   20614.6     20614.6          2

 Overall quality of this Patterson soln =  7288.38    
 Overall quality of the fit to patterson = 0.000000E+00
 Avg normalized peak height =  5153.66    


 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   0.560   0.145   0.120   0.806  22.776             31.23

  -----------------------------------------------
       Derivative #           2



 List of sites analyzed for compatibility with difference Patterson

   PEAK         X         Y         Z     OPTIMIZED
                                             RELATIVE OCCUPANCY
      1     0.271     0.361     0.333     101.874

 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   -0.542   0.000  -0.667   20756.5     20756.5          2

 Overall quality of this Patterson soln =  7338.54    
 Overall quality of the fit to patterson = 0.000000E+00
 Avg normalized peak height =  5189.13    


 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   0.270   0.360   0.335   0.830  24.725             33.98

  -----------------------------------------------
       Derivative #           3



 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 #           4



 List of sites analyzed for compatibility with difference Patterson

   PEAK         X         Y         Z     OPTIMIZED
                                             RELATIVE OCCUPANCY
      1     0.286     0.000     0.188     104.952

 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   -0.573   0.000  -0.375   22029.7     22029.7          2

 Overall quality of this Patterson soln =  7788.66    
 Overall quality of the fit to patterson = 0.000000E+00
 Avg normalized peak height =  5507.41    


 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   0.288   0.000   0.185   0.741  24.231             32.21

 Summary of scoring for this solution:
                           -- over many solutions--    -- this solution --
 Criteria                       MEAN          SD         VALUE        Z-SCORE
 Pattersons:                   2.51         1.54         12.0         6.15    
 Cross-validation Fourier:     2.99        0.801         73.8         88.4    
 NatFourier CCx100:            13.0         6.40         33.0         3.12    
 Mean figure of meritx100:    0.000E+00     17.1         90.4         5.29    
 Correction for Z-scores:                                            -42.0    

 Overall Z-score value:                                               61.0    


 ****** 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  4 COMPOUNDS


 COMPOUND 1     set 1 with 1 hg atoms, derivative 1                                             
 COLUMNS FOR F, SIGMA, AND ANOM DIFF and sig (=F+ - F-)    3    4    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 :     0.870*EXP(     0.000*(SIN theta/LAMBDA)**2 )
 THEN SIGMAS WILL BE MULTIPLIED BY      1.000

 COMPOUND 2     deriv 2 set 1, Iodine                                                           
 COLUMNS FOR F, SIGMA, AND ANOM DIFF and sig (=F+ - F-)    7    8    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 :     0.905*EXP(     0.000*(SIN theta/LAMBDA)**2 )
 THEN SIGMAS WILL BE MULTIPLIED BY      1.000

 COMPOUND 3     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 4     set 2 with 1 hg atoms, derivative 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 :     0.889*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      =    1821
 NUMBER OF F IN RES. LIMITS =    1821
 NUMBER OF F .GT. MIN <M>   =    1821
 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        3   11   18   24   23   40   51   77  210 1364

 FIGURE OF MERIT WITH RESOLUTION
 DMIN:           TOTAL    9.91   6.56   5.22   4.46   3.96   3.60   3.32   3.09
 N:                1821    106    152    202    220    247    278    298    318
 MEAN FIG MERIT:   0.90   0.88   0.91   0.91   0.91   0.91   0.89   0.90   0.91







 COMPOUND  1          set 1 with 1 hg atoms, derivative 1                                             
 DMIN:           TOTAL    9.91   6.56   5.22   4.46   3.96   3.60   3.32   3.09

 CENTRIC REFLNS:   261.    33.    36.    31.    31.    35.    34.    33.    28.
 RMS HA F:        120.7  163.9  140.1  138.1  108.2  119.2  101.3   81.1   82.6
 RMS RESIDUAL:     37.4   66.3   41.1   46.3   29.8   29.3   19.3   19.8   17.5
 RMS(FH)/RMS(E):   3.23   2.47   3.41   2.98   3.63   4.07   5.25   4.09   4.72
 CENTRIC R FACT:   0.31   0.36   0.30   0.22   0.27   0.31   0.42   0.27   0.39

 ACENTRIC REFLN:  1558.    73.   116.   171.   189.   211.   244.   265.   289.
 RMS DERIV FPH:   287.2  531.3  355.1  374.6  346.9  281.9  220.9  194.7  164.8
 RMS SIGMA FPH:    14.4   27.3   17.8   18.6   17.4   14.1   11.0    9.7    8.2
 RMS SIGMA FP:     17.7   32.3   21.6   22.9   21.7   17.5   13.6   12.1   10.1
 RMS HA F:        110.7  160.1  138.4  137.3  118.1  108.6  102.0   90.9   81.5
 RMS RESIDUAL:     32.7   84.8   40.4   40.0   31.9   27.8   24.0   20.4   15.6
 RMS(FH)/RMS(E):   3.39   1.89   3.42   3.44   3.70   3.90   4.25   4.45   5.21

 ESTIMATES OF LACK-OF-CLOSURE RESIDUALS LESS AVERAGE VALUE OF
 SIGMAS IN data (AS INPUT TO NEXT CYCLE)
 CENTRIC LOC:             49.1   32.7   35.7   12.1   18.5   11.6   13.5   13.6
 RMS FPH :               531.3  355.1  374.6  346.9  281.9  220.9  194.7  164.8
 RMS FH  :               160.1  138.4  137.3  118.1  108.6  102.0   90.9   81.5
 RMS SIGMA:               42.3   27.9   29.5   27.8   22.5   17.5   15.5   13.0







 COMPOUND  2          deriv 2 set 1, Iodine                                                           
 DMIN:           TOTAL    9.91   6.56   5.22   4.46   3.96   3.60   3.32   3.09

 CENTRIC REFLNS:   263.    33.    36.    31.    31.    36.    34.    33.    29.
 RMS HA F:         83.4  114.3  101.8   92.2   83.6   71.6   70.7   57.0   53.5
 RMS RESIDUAL:     31.2   57.4   39.8   33.9   29.6   17.0   16.8    9.6   12.7
 RMS(FH)/RMS(E):   2.67   1.99   2.56   2.72   2.82   4.22   4.21   5.92   4.21
 CENTRIC R FACT:   0.28   0.39   0.27   0.26   0.26   0.23   0.29   0.27   0.25

 ACENTRIC REFLN:  1558.    73.   116.   171.   189.   211.   244.   265.   289.
 RMS DERIV FPH:   275.7  504.2  338.3  358.8  337.4  269.6  213.3  186.8  159.7
 RMS SIGMA FPH:    13.8   25.8   16.7   17.8   17.0   13.4   10.6    9.3    8.0
 RMS SIGMA FP:     17.7   32.3   21.6   22.9   21.7   17.5   13.6   12.1   10.1
 RMS HA F:         75.6  114.5  101.6   91.1   81.4   74.5   65.7   62.0   53.8
 RMS RESIDUAL:     28.2   53.8   37.4   39.0   31.6   25.9   21.3   18.6   15.7
 RMS(FH)/RMS(E):   2.68   2.13   2.72   2.33   2.58   2.88   3.09   3.33   3.43

 ESTIMATES OF LACK-OF-CLOSURE RESIDUALS LESS AVERAGE VALUE OF
 SIGMAS IN data (AS INPUT TO NEXT CYCLE)
 CENTRIC LOC:             38.9   31.1   17.2   12.8    0.0    6.9    0.0    5.6
 RMS FPH :               504.2  338.3  358.8  337.4  269.6  213.3  186.8  159.7
 RMS FH  :               114.5  101.6   91.1   81.4   74.5   65.7   62.0   53.8
 RMS SIGMA:               41.3   27.3   29.0   27.6   22.1   17.2   15.3   12.9







 COMPOUND  3          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:   263.    33.    36.    31.    31.    36.    34.    33.    29.
 RMS HA F:          0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0
 RMS RESIDUAL:      0.0    0.0    0.0    0.0    0.0    0.1    0.0    0.0    0.0
 RMS(FH)/RMS(E):   1.13   0.00   1.13   1.59   1.45   0.79   0.97   1.13   0.94
 CENTRIC R FACT:  10.52   0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00

 ACENTRIC REFLN:  1558.    73.   116.   171.   189.   211.   244.   265.   289.
 RMS DERIV FPH:   249.7  454.1  304.6  321.5  307.8  250.0  190.0  172.7  142.2
 RMS SIGMA FPH:    17.7   32.3   21.6   22.9   21.7   17.5   13.6   12.1   10.1
 RMS SIGMA FP:     17.7   32.3   21.6   22.9   21.7   17.5   13.6   12.1   10.1
 RMS HA F:          0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0
 RMS RESIDUAL:      0.0    0.1    0.0    0.0    0.0    0.0    0.0    0.0    0.0
 RMS(FH)/RMS(E):   1.13   0.28   0.00   0.00   0.00   0.00   1.05   1.79   7.69

 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    0.0    0.0
 RMS FPH :               454.1  304.6  321.5  307.8  250.0  190.0  172.7  142.2
 RMS FH  :                 0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0
 RMS SIGMA:               45.6   30.5   32.4   30.7   24.8   19.2   17.1   14.3







 COMPOUND  4          set 2 with 1 hg atoms, derivative 1                                             
 DMIN:           TOTAL    9.91   6.56   5.22   4.46   3.96   3.60   3.32   3.09

 CENTRIC REFLNS:   263.    33.    36.    31.    31.    36.    34.    33.    29.
 RMS HA F:        106.3  140.5  130.0  116.3  104.5   96.6   89.9   72.5   76.0
 RMS RESIDUAL:     36.7   51.2   46.7   44.9   42.1   34.2   17.0   18.6   16.2
 RMS(FH)/RMS(E):   2.90   2.74   2.78   2.59   2.48   2.83   5.29   3.90   4.69
 CENTRIC R FACT:   0.31   0.27   0.35   0.30   0.45   0.30   0.29   0.25   0.29

 ACENTRIC REFLN:  1558.    73.   116.   171.   189.   211.   244.   265.   289.
 RMS DERIV FPH:   280.9  512.3  353.2  365.1  332.7  276.7  221.5  192.6  162.2
 RMS SIGMA FPH:    14.0   25.9   17.6   18.1   16.7   13.8   11.1    9.6    8.1
 RMS SIGMA FP:     17.7   32.3   21.6   22.9   21.7   17.5   13.6   12.1   10.1
 RMS HA F:         96.7  141.5  129.1  115.4  103.8   97.2   84.3   80.1   70.2
 RMS RESIDUAL:     30.7   71.8   32.6   35.8   35.6   27.1   26.1   20.9   16.1
 RMS(FH)/RMS(E):   3.15   1.97   3.96   3.22   2.92   3.59   3.23   3.83   4.35

 ESTIMATES OF LACK-OF-CLOSURE RESIDUALS LESS AVERAGE VALUE OF
 SIGMAS IN data (AS INPUT TO NEXT CYCLE)
 CENTRIC LOC:             27.7   39.2   33.8   31.9   26.4    7.6   11.6   11.7
 RMS FPH :               512.3  353.2  365.1  332.7  276.7  221.5  192.6  162.2
 RMS FH  :               141.5  129.1  115.4  103.8   97.2   84.3   80.1   70.2
 RMS SIGMA:               41.4   27.9   29.2   27.4   22.4   17.5   15.5   13.0

 Analysis of correlated modeling and non-isomorphism errors
 obtained using phased residuals.
 The derivatives were grouped into 3 sets  where the members of a set
 had some mutual correlation.


 Set 1 contains derivatives  1 4

 Set 2 contains derivatives  2

 Set 3 contains derivatives  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:   27.2   44.2   36.1   37.0   22.0   21.2    8.1   10.4   10.0
    Uncorrelated:    9.3   21.5    0.0    0.0    0.0    0.0    8.3    8.6    9.2

 Correlation of errors with other derivs:
 DERIV 2:           0.66   0.77   0.75   0.65   0.64   0.12   0.70   0.15   0.20
 DERIV 3:           0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00
 DERIV 4:           0.83   0.90   0.87   0.91   0.75   0.76   0.62   0.63   0.63

 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:   25.8   85.6   26.8   26.3   24.6   16.8   19.5   10.6    3.9
    Uncorrelated:   20.0   58.1   30.1   26.1    0.0   14.2   10.9   14.4   10.4

 Correlation of errors with other derivs:
 DERIV 2:           0.34   0.50   0.24   0.38   0.33   0.24   0.34   0.23   0.14
 DERIV 3:           0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00
 DERIV 4:           0.66   0.78   0.64   0.62   0.70   0.61   0.62   0.49   0.46

 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:    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0
    Uncorrelated:   19.6   38.9   31.1   17.2   12.8    0.0    6.9    0.0    5.6

 Correlation of errors with other derivs:
 DERIV 1:           0.66   0.77   0.75   0.65   0.64   0.12   0.70   0.15   0.20
 DERIV 3:           0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00
 DERIV 4:           0.62   0.80   0.82   0.57   0.56   0.12   0.48   0.17   0.32

 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:   23.6   48.1   35.5   36.3   21.1   18.4   17.1   14.4   12.1

 Correlation of errors with other derivs:
 DERIV 1:           0.34   0.50   0.24   0.38   0.33   0.24   0.34   0.23   0.14
 DERIV 3:           0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00
 DERIV 4:           0.34   0.49   0.20   0.39   0.35   0.33   0.32   0.27   0.10

 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:    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 1:           0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00
 DERIV 2:           0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00
 DERIV 4:           0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00

 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 1:           0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00
 DERIV 2:           0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00
 DERIV 4:           0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00

 DERIVATIVE:            4
 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:   27.2   44.2   36.1   37.0   22.0   21.3    8.1   10.4   10.1
    Uncorrelated:   11.6    0.0   15.4    0.0   23.1   15.5    0.0    5.2    5.9

 Correlation of errors with other derivs:
 DERIV 1:           0.83   0.90   0.87   0.91   0.75   0.76   0.62   0.63   0.63
 DERIV 2:           0.62   0.80   0.82   0.57   0.56   0.12   0.48   0.17   0.32
 DERIV 3:           0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00

 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:   25.8   85.6   26.8   26.3   24.6   16.8   19.5   10.6    3.9
    Uncorrelated:   14.2    0.0    0.0   10.6   19.4   12.1   18.4   16.0   12.2

 Correlation of errors with other derivs:
 DERIV 1:           0.66   0.78   0.64   0.62   0.70   0.61   0.62   0.49   0.46
 DERIV 2:           0.34   0.49   0.20   0.39   0.35   0.33   0.32   0.27   0.10
 DERIV 3:           0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00


 PARAMETER SHIFTS FOR DERIV  1 : set 1 with 1 hg atoms, derivative 1                                             

                         SCALE FACTOR     OVERALL B
 CURRENT VALUES:          0.8702          0.0000



                    SITE  ATOM       OCCUP     X       Y       Z         B


 CURRENT VALUES:      1    Hg       0.8062  0.5602  0.1448  0.1197   22.7761


 PARAMETER SHIFTS FOR DERIV  2 : deriv 2 set 1, Iodine                                                           

                         SCALE FACTOR     OVERALL B
 CURRENT VALUES:          0.9047          0.0000



                    SITE  ATOM       OCCUP     X       Y       Z         B


 CURRENT VALUES:      1    I        0.8301  0.2697  0.3599  0.3352   24.7253


 PARAMETER SHIFTS FOR DERIV  3 : 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  4 : set 2 with 1 hg atoms, derivative 1                                             

                         SCALE FACTOR     OVERALL B
 CURRENT VALUES:          0.8889          0.0000



                    SITE  ATOM       OCCUP     X       Y       Z         B


 CURRENT VALUES:      1    Pt       0.7407  0.2878  0.0000  0.1853   24.2306



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


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


 ----------------------------------------------------------
 solution #           1 with overall quality =   60.98809    
 Derivative            1 with            1 sites.
 Overall scale =   0.8701906     and  overall b of   0.0000000E+00
  0.5602018      0.1447538      0.1197043      0.8062296       22.77610    
 Derivative            2 with            1 sites.
 Overall scale =   0.9047418     and  overall b of   0.0000000E+00
  0.2696859      0.3598691      0.3352409      0.8300663       24.72530    
 Derivative            4 with            1 sites.
 Overall scale =   0.8889145     and  overall b of   0.0000000E+00
  0.2877838      0.0000000E+00  0.1852759      0.7406810       24.23060    

