       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 = 
         200;  <F**2> expected =    196000.0    
 ;  <F**2> observed in lowest resolution shell =    435041.7    
   ... Scale factor =   0.4505316    
 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
 
 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       254     100.0

 total               1822      1822     100.0
 
 --------------------------------------------------
 
  *** 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       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
 
 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      R     scale    SIGNAL  NOISE   S/N

    1     6.000   238     318.114     0.262   0.998  97.74  33.49   2.92
    2     4.500   316     282.778     0.244   0.992  79.71  28.12   2.83
    3     4.200   120     271.867     0.239   0.994  73.22  26.94   2.72
    4     3.975   120     242.402     0.271   1.001  75.31  24.10   3.13
    5     3.750   155     237.788     0.263   0.998  73.19  23.66   3.09
    6     3.600   112     211.445     0.260   1.003  65.28  20.61   3.17
    7     3.450   143     173.644     0.319   1.002  64.79  17.55   3.69
    8     3.300   171     181.577     0.260   1.002  57.20  18.25   3.13
    9     3.150   190     173.254     0.261   1.002  53.17  16.94   3.14
   10     3.000   254     160.215     0.280   0.999  52.78  16.00   3.30

 Total:          1819     229.144     0.262   0.998  71.57  23.78   3.09

 Recommended resolution cut-off =    3.00

 
 isomorphous differences derivs            2 - native


 Differences by shell:

  shell   dmin    nobs      Fbar      R     scale    SIGNAL  NOISE   S/N

    1     6.000   239     319.142     0.206   0.996  73.59  33.35   2.21
    2     4.500   317     283.726     0.176   0.996  54.93  28.23   1.95
    3     4.200   120     271.867     0.174   1.000  49.24  26.92   1.83
    4     3.975   120     242.402     0.186   1.001  50.13  24.03   2.09
    5     3.750   155     237.788     0.191   1.002  48.31  23.73   2.04
    6     3.600   112     211.445     0.205   0.996  49.35  20.73   2.38
    7     3.450   143     173.644     0.211   1.001  42.16  17.46   2.42
    8     3.300   172     181.476     0.200   0.998  41.52  18.23   2.28
    9     3.150   190     173.254     0.201   0.994  38.05  16.95   2.24
   10     3.000   254     160.215     0.207   0.999  37.10  16.14   2.30

 Total:          1822     229.487     0.194   0.998  50.54  23.79   2.16

 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     298.814     0.080   1.001   0.00  33.80   0.00
    2     4.500   310     279.553     0.085   0.999  16.56  28.86   0.57
    3     4.200   119     272.645     0.082   1.000  10.81  28.46   0.38
    4     3.975   116     228.178     0.073   1.001   0.00  24.63   0.00
    5     3.750   152     236.746     0.078   1.000   5.51  25.00   0.22
    6     3.600   109     201.661     0.076   1.002   0.00  21.19   0.00
    7     3.450   139     178.770     0.084   1.000   8.48  18.74   0.45
    8     3.300   165     169.965     0.077   1.000   0.00  18.46   0.00
    9     3.150   185     166.544     0.085   1.000   8.75  17.36   0.50
   10     3.000   248     154.688     0.077   1.000   0.00  16.24   0.00

 Total:          1775     222.497     0.080   1.000   7.72  24.44   0.23

 Recommended resolution cut-off =    3.98

 
 
 anomalous differences deriv            2


 Differences by shell:

  shell   dmin    nobs      Fbar      R     scale    SIGNAL  NOISE   S/N

    1     6.000   231     306.089     0.079   1.005   0.00  36.56   0.00
    2     4.500   308     278.110     0.074   1.003   0.00  31.41   0.00
    3     4.200   116     260.481     0.064   1.000   0.00  29.34   0.00
    4     3.975   118     231.723     0.073   1.000   0.00  27.03   0.00
    5     3.750   151     230.608     0.074   0.999   0.00  26.36   0.00
    6     3.600   111     210.325     0.085   0.998   0.00  23.57   0.00
    7     3.450   142     180.208     0.078   1.000   0.00  19.92   0.00
    8     3.300   168     175.166     0.076   1.002   0.00  20.02   0.00
    9     3.150   186     167.978     0.072   1.002   0.00  18.81   0.00
   10     3.000   250     157.342     0.084   1.002   0.00  18.06   0.00

 Total:          1781     223.295     0.076   1.002   0.00  26.35   0.00

 Recommended resolution cut-off =    3.00

 
 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 =    435041.7    
   ... Scale factor =   0.4505316    
 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
 
 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       254     100.0

 total               1822      1822     100.0
 
 --------------------------------------------------
 
  *** 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       238      99.6
    2     4.500       317       317     100.0
    3     4.200       120       119      99.2
    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 isomorphous differences **
 
 
 isomorphous differences derivs            1 - native


 Differences by shell:

  shell   dmin    nobs      Fbar      R     scale    SIGNAL  NOISE   S/N

    1     6.000   238     316.537     0.263   0.996  94.65  33.01   2.87
    2     4.500   317     283.726     0.224   0.999  73.12  28.30   2.58
    3     4.200   119     269.857     0.196   0.997  60.03  26.86   2.23
    4     3.975   120     242.402     0.236   0.999  66.04  24.24   2.72
    5     3.750   155     237.788     0.229   0.998  63.87  23.66   2.70
    6     3.600   112     211.445     0.252   1.001  61.36  20.74   2.96
    7     3.450   143     173.644     0.265   1.004  53.14  17.58   3.02
    8     3.300   172     181.476     0.273   1.006  58.34  18.12   3.22
    9     3.150   190     173.254     0.250   1.004  50.24  16.78   2.99
   10     3.000   254     160.215     0.229   1.007  42.04  16.04   2.62

 Total:          1820     228.942     0.240   1.001  65.26  23.72   2.78

 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   230     298.199     0.080   1.001   1.74  33.44   0.05
    2     4.500   307     275.935     0.082   1.002  12.67  28.27   0.45
    3     4.200   117     265.934     0.082   1.001  11.62  27.71   0.42
    4     3.975   116     236.482     0.073   1.002   0.00  24.94   0.00
    5     3.750   151     229.198     0.079   1.001   7.43  24.35   0.31
    6     3.600   109     209.135     0.075   1.001   1.87  21.45   0.09
    7     3.450   139     177.043     0.082   1.000   6.81  18.14   0.38
    8     3.300   169     174.447     0.084   0.999   6.95  18.24   0.38
    9     3.150   188     162.698     0.088   0.999   9.75  16.95   0.57
   10     3.000   246     154.972     0.076   0.999   0.00  15.99   0.00

 Total:          1772     221.247     0.080   1.000   7.42  24.03   0.27

 Recommended resolution cut-off =    3.00

 
 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:       5  (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:         2  (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

 
 Solutions obtained will be compared to input solution (ICHECKSOLVE)
 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
 
 Check solution to be compared to all solutions found:
 
 Derivative            1:
  Site    X       Y      Z
    1   0.440   0.160   0.380
 
 Derivative            2:
  Site    X       Y      Z
    1   0.230   0.450   0.165
 
 Derivative            3:
  Site    X       Y      Z
 
 Derivative            4:
  Site    X       Y      Z
    1   0.712   0.315   0.217
 
 **********************************************************
 
 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   0.3435690    
 
 
 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   0.2705922     +/-   4.8079003E-02
 For this map the correlation of r.m.s. density
 in neighboring boxes is   0.3588708    
 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      99.553

 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   -0.875   0.000  -0.771   19821.7     19821.7          2

 Overall quality of this Patterson soln =  7008.02    
 Overall quality of the fit to patterson = 0.138107E-05
 Avg normalized peak height =  4955.42    
 
 
 Cross-validation fouriers calculated with all heavy atoms in 
 all derivs except the site being evaluated and any sites equivalent to it.
 
  Site    x       y       z       occ       B     -- PEAK  HEIGHT --
 
    1   0.440   0.160   0.380   0.652  20.919             30.70
 
  -----------------------------------------------
       Derivative #           2
 


 List of sites analyzed for compatibility with difference Patterson

   PEAK         X         Y         Z     OPTIMIZED
                                             RELATIVE OCCUPANCY
      1     0.229     0.444     0.167     102.529

 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   -0.458   0.000  -0.333   21024.2     21024.2          2

 Overall quality of this Patterson soln =  7433.19    
 Overall quality of the fit to patterson = 0.207160E-04
 Avg normalized peak height =  5256.06    
 
 
 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   0.230   0.451   0.165   0.670  21.345             34.79
 
  -----------------------------------------------
       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     0.714     0.319     0.219     106.411

 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   -1.427   0.000  -0.438   22646.6     22646.6          2

 Overall quality of this Patterson soln =  8006.79    
 Overall quality of the fit to patterson = 0.179539E-04
 Avg normalized peak height =  5661.66    
 
 
 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   0.712   0.314   0.217   0.646  23.605             31.07

 Summary of scoring for this solution:
                           -- over many solutions--    -- this solution --
 Criteria                       MEAN          SD         VALUE        Z-SCORE
 Pattersons:                   5.29        0.500         12.0         13.5    
 Cross-validation Fourier:    0.000E+00    0.500         73.2         146.    
 NatFourier CCx100:            27.1         4.81         35.9         1.84    
 Mean figure of meritx100:    0.000E+00     5.00         91.7         18.3    
 Correction for Z-scores:                                            -68.9    

 Overall Z-score value:                                               111.    

 
 ****** 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 : mir_fbar.scl         (cols 1 to 10) and mir_fbar.scl_2      ,cols 1 to  
 COLUMN  1 : Native F data                                                           
 COLUMN  2 : Native sigma of F data                                                  
 COLUMN  3 : Fbar                set 1 with 1 hg atoms, derivative 1                 
 COLUMN  4 : Sig of Fbar         set 1 with 1 hg atoms, derivative 1                 
 COLUMN  5 : Del Ano (F+ - F-)   set 1 with 1 hg atoms, derivative 1                 
 COLUMN  6 : sig of Del Ano      set 1 with 1 hg atoms, derivative 1                 
 COLUMN  7 : Fbar                deriv 2 set 1, Iodine                               
 COLUMN  8 : Sig of Fbar         deriv 2 set 1, Iodine                               
 COLUMN  9 : Del Ano (F+ - F-)   deriv 2 set 1, Iodine                               
 COLUMN 10 : sig of Del Ano      deriv 2 set 1, Iodine                               
 COLUMN 11 : Native F data                                                           
 COLUMN 12 : Native sigma of F data                                                  
 COLUMN 13 : Fbar                set 2 with 1 hg atoms, derivative 1                 
 COLUMN 14 : Sig of Fbar         set 2 with 1 hg atoms, derivative 1                 
 COLUMN 15 : Del Ano (F+ - F-)   set 2 with 1 hg atoms, derivative 1                 
 COLUMN 16 : sig of Del Ano      set 2 with 1 hg atoms, derivative 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  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 :     0.932*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 :     0.967*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 :     0.939*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      =    1822
 NUMBER OF F IN RES. LIMITS =    1822
 NUMBER OF F .GT. MIN <M>   =    1822
 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         4     6    11     8    29    35    38    83   201  1407

 FIGURE OF MERIT WITH RESOLUTION
 DMIN:           TOTAL    9.91   6.56   5.22   4.46   3.96   3.60   3.32   3.09
 N:                1822    106    152    202    220    247    278    298    319
 MEAN FIG MERIT:   0.92   0.92   0.90   0.92   0.90   0.93   0.91   0.92   0.92







 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:   263.    33.    36.    31.    31.    36.    34.    33.    29.
 RMS HA F:         99.7  133.3  114.3  113.8   89.5   99.8   85.0   68.4   71.2
 RMS RESIDUAL:     30.6   45.2   33.2   32.2   25.2   37.2   17.2   23.6   17.5
 RMS(FH)/RMS(E):   3.26   2.95   3.45   3.54   3.55   2.69   4.93   2.90   4.08
 CENTRIC R FACT:   0.31   0.33   0.37   0.19   0.41   0.32   0.25   0.32   0.32

 ACENTRIC REFLN:  1559.    73.   116.   171.   189.   211.   244.   265.   290.
 RMS DERIV FPH:   290.8  495.2  334.4  356.2  342.9  293.3  240.5  223.2  199.6
 RMS SIGMA FPH:    14.6   25.4   16.7   17.6   17.2   14.7   12.0   11.2    9.9
 RMS SIGMA FP:     19.2   32.3   21.8   23.3   22.9   19.5   15.8   14.9   13.2
 RMS HA F:         91.9  130.0  113.1  113.0   97.7   90.4   85.5   76.7   69.0
 RMS RESIDUAL:     28.3   61.2   33.0   33.4   28.8   24.5   26.2   20.5   18.3
 RMS(FH)/RMS(E):   3.24   2.12   3.43   3.38   3.39   3.69   3.26   3.74   3.77

 ESTIMATES OF LACK-OF-CLOSURE RESIDUALS LESS AVERAGE VALUE OF
 SIGMAS IN data (AS INPUT TO NEXT CYCLE)
 CENTRIC LOC:             14.9   22.3   14.3    0.0   27.9    0.0   16.4   11.7
 RMS FPH :               495.2  334.4  356.2  342.9  293.3  240.5  223.2  199.6
 RMS FH  :               130.0  113.1  113.0   97.7   90.4   85.5   76.7   69.0
 RMS SIGMA:               41.1   27.5   29.2   28.6   24.4   19.9   18.7   16.5







 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:         69.8   93.3   83.8   76.9   70.3   61.1   60.9   49.6   47.2
 RMS RESIDUAL:     24.0   37.7   32.4   25.2   24.6   19.5   15.2    9.2   12.6
 RMS(FH)/RMS(E):   2.91   2.48   2.59   3.06   2.85   3.13   4.01   5.40   3.75
 CENTRIC R FACT:   0.28   0.36   0.31   0.28   0.31   0.23   0.27   0.17   0.20

 ACENTRIC REFLN:  1559.    73.   116.   171.   189.   211.   244.   265.   290.
 RMS DERIV FPH:   280.3  471.2  319.6  342.2  333.7  282.7  233.4  215.2  194.1
 RMS SIGMA FPH:    14.0   24.1   15.8   17.0   16.9   14.0   11.6   10.7    9.7
 RMS SIGMA FP:     19.2   32.3   21.8   23.3   22.9   19.5   15.8   14.9   13.2
 RMS HA F:         63.9   93.1   83.7   75.8   68.5   63.4   56.6   54.1   47.4
 RMS RESIDUAL:     24.5   42.3   30.2   29.6   27.6   24.2   19.5   20.1   17.2
 RMS(FH)/RMS(E):   2.60   2.20   2.77   2.56   2.49   2.63   2.90   2.69   2.75

 ESTIMATES OF LACK-OF-CLOSURE RESIDUALS LESS AVERAGE VALUE OF
 SIGMAS IN data (AS INPUT TO NEXT CYCLE)
 CENTRIC LOC:              0.0   21.2    0.0    0.0    0.0    0.0    0.0    0.0
 RMS FPH :               471.2  319.6  342.2  333.7  282.7  233.4  215.2  194.1
 RMS FH  :                93.1   83.7   75.8   68.5   63.4   56.6   54.1   47.4
 RMS SIGMA:               40.2   27.0   28.8   28.4   24.0   19.7   18.4   16.4







 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:      0.1    0.1    0.1    0.0    0.0    0.0    0.0    0.0    0.0
 RMS(FH)/RMS(E):   0.66   0.28   0.60   0.00   1.10   0.00   0.99   1.12   1.34
 CENTRIC R FACT:  10.52   0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00

 ACENTRIC REFLN:  1559.    73.   116.   171.   189.   211.   244.   265.   290.
 RMS DERIV FPH:   271.2  454.3  308.7  327.6  324.2  278.2  222.1  212.5  185.8
 RMS SIGMA FPH:    19.2   32.3   21.8   23.3   22.9   19.5   15.8   14.9   13.2
 RMS SIGMA FP:     19.2   32.3   21.8   23.3   22.9   19.5   15.8   14.9   13.2
 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    0.0    0.0    0.0    0.0
 RMS(FH)/RMS(E):   1.55   0.00   0.82   0.94   0.00   1.40   0.00   1.54   2.14

 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 :               454.3  308.7  327.6  324.2  278.2  222.1  212.5  185.8
 RMS FH  :                 0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0
 RMS SIGMA:               45.6   30.9   33.0   32.3   27.6   22.4   21.1   18.7







 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:         93.2  124.6  111.2  103.8   90.5   86.8   72.1   75.6   59.8
 RMS RESIDUAL:     30.6   52.5   36.6   35.8   22.6   30.7   12.4   16.1   10.9
 RMS(FH)/RMS(E):   3.05   2.37   3.04   2.90   4.01   2.83   5.80   4.68   5.46
 CENTRIC R FACT:   0.29   0.36   0.31   0.26   0.31   0.28   0.25   0.19   0.34

 ACENTRIC REFLN:  1557.    72.   116.   171.   188.   211.   244.   265.   290.
 RMS DERIV FPH:   287.6  480.7  328.9  351.3  337.0  297.7  242.4  217.9  199.2
 RMS SIGMA FPH:    14.4   24.0   16.4   17.6   16.8   14.9   12.1   10.9    9.9
 RMS SIGMA FP:     19.1   31.4   21.8   23.3   22.8   19.5   15.8   14.9   13.2
 RMS HA F:         85.0  122.1  111.8  101.0   93.1   83.9   76.3   69.8   62.9
 RMS RESIDUAL:     28.1   58.7   31.5   35.3   30.7   25.1   24.7   19.8   17.8
 RMS(FH)/RMS(E):   3.02   2.08   3.55   2.86   3.04   3.35   3.09   3.53   3.53

 ESTIMATES OF LACK-OF-CLOSURE RESIDUALS LESS AVERAGE VALUE OF
 SIGMAS IN data (AS INPUT TO NEXT CYCLE)
 CENTRIC LOC:             31.4   27.5   18.1    0.0   18.5    0.0    0.0    0.0
 RMS FPH :               480.7  328.9  351.3  337.0  297.7  242.4  217.9  199.2
 RMS FH  :               122.1  111.8  101.0   93.1   83.9   76.3   69.8   62.9
 RMS SIGMA:               39.5   27.3   29.2   28.4   24.6   19.9   18.5   16.5

 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:   16.4   25.1   25.7   19.8    0.0   15.8    0.0   11.9    2.9
    Uncorrelated:   10.1    0.0    0.0    0.0    0.0   22.9    0.0   11.2   11.4
 
 Correlation of errors with other derivs:
 DERIV 2:           0.48   0.53   0.70   0.35   0.50   0.38   0.45   0.19   0.40
 DERIV 3:           0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00
 DERIV 4:           0.70   0.72   0.86   0.80   0.63   0.56   0.39   0.81   0.55
 
 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:   17.9   53.4   22.0   20.5   12.7    4.8   19.2    7.1    8.8
    Uncorrelated:   10.7   34.4   10.9    6.8    0.0    0.0   13.5    8.1    5.0
 
 Correlation of errors with other derivs:
 DERIV 2:           0.34   0.49   0.30   0.27   0.32   0.32   0.39   0.36   0.25
 DERIV 3:           0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00
 DERIV 4:           0.68   0.69   0.71   0.65   0.70   0.66   0.69   0.63   0.68
 
 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:    7.9    0.0   21.2    0.0    0.0    0.0    0.0    0.0    0.0
 
 Correlation of errors with other derivs:
 DERIV 1:           0.48   0.53   0.70   0.35   0.50   0.38   0.45   0.19   0.40
 DERIV 3:           0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00
 DERIV 4:           0.44   0.43   0.69   0.25   0.54   0.32   0.26   0.23   0.56
 
 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:    8.6   17.1   18.2    8.0    0.0    0.0    0.0   11.0    6.7
 
 Correlation of errors with other derivs:
 DERIV 1:           0.34   0.49   0.30   0.27   0.32   0.32   0.39   0.36   0.25
 DERIV 3:           0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00
 DERIV 4:           0.32   0.40   0.26   0.23   0.35   0.34   0.36   0.33   0.26
 
 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:   16.4   25.1   25.7   19.8    0.0   15.8    0.0   11.9    2.9
    Uncorrelated:    8.4   18.9    9.8    0.0    0.0    9.6    0.0    0.0    0.0
 
 Correlation of errors with other derivs:
 DERIV 1:           0.70   0.72   0.86   0.80   0.63   0.56   0.39   0.81   0.55
 DERIV 2:           0.44   0.43   0.69   0.25   0.54   0.32   0.26   0.23   0.56
 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:   18.0   54.4   22.0   20.5   12.9    4.8   19.2    7.1    8.8
    Uncorrelated:    9.1   27.0    0.0   17.6    7.5    0.0    5.2    5.2    0.0
 
 Correlation of errors with other derivs:
 DERIV 1:           0.68   0.69   0.71   0.65   0.70   0.66   0.69   0.63   0.68
 DERIV 2:           0.32   0.40   0.26   0.23   0.35   0.34   0.36   0.33   0.26
 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:          0.9317          0.0000



                    SITE  ATOM       OCCUP     X       Y       Z         B


 CURRENT VALUES:      1    Hg       0.6517  0.4399  0.1600  0.3804   20.9191


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

                         SCALE FACTOR     OVERALL B
 CURRENT VALUES:          0.9675          0.0000



                    SITE  ATOM       OCCUP     X       Y       Z         B


 CURRENT VALUES:      1    I        0.6699  0.2303  0.4511  0.1652   21.3455


 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:          0.9389          0.0000



                    SITE  ATOM       OCCUP     X       Y       Z         B


 CURRENT VALUES:      1    Pt       0.6456  0.7123  0.3140  0.2174   23.6054
 
 
 
 *************************************************************
 *************************************************************
 
 
 *** Summary of solutions and their relationships
  to each other and to check solution ***
 
 
 ----------------------------------------------------------
 solution #           1 with overall quality =   111.0982    
 Derivative            1 with            1 sites.
 Overall scale =   0.9316980     and  overall b of   0.0000000E+00
  0.4398851      0.1600000      0.3804176      0.6517091       20.91910    
 Derivative            2 with            1 sites.
 Overall scale =   0.9674984     and  overall b of   0.0000000E+00
  0.2302900      0.4511152      0.1651832      0.6698532       21.34549    
 Derivative            4 with            1 sites.
 Overall scale =   0.9388573     and  overall b of   0.0000000E+00
  0.7123118      0.3139684      0.2173694      0.6456371       23.60538    
 Best match of solution 1 -> solution 2:

 -------- solution 1 --------    -------------solution 2 ------
 site     x        y        z    site     x        y        z     DIST (A)
 Derivative  1
  1    0.440    0.160    0.380    1    0.440    0.160    0.380    0.02
 Derivative  2
  1    0.230    0.451    0.165    1    0.230    0.450    0.165    0.04
 Derivative  4
  1    0.712    0.314    0.217    1    0.712    0.315    0.217    0.04
 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           1           0
           2           1           0
           3           0           0
           4           1           0
 All sites in this solution are contained in check soln
 
 
