       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 =    431149.1    
   ... Scale factor =   0.4545991    
 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            3
  derivatives written to:
 mir_fbar.scl                                                                   
  
 
 Fnative, sigma, and (F+,sigma,F-,sig) for            3 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
 native data with ano diffs, treated as deriv 1                                 
  
 
 Reflections observed:

                    Possible  Found     % complete
 shell     dmin

    1     6.000       239       234      97.9
    2     4.500       317       314      99.1
    3     4.200       120       118      98.3
    4     3.975       120       117      97.5
    5     3.750       155       154      99.4
    6     3.600       112       111      99.1
    7     3.450       143       141      98.6
    8     3.300       172       170      98.8
    9     3.150       190       189      99.5
   10     3.000       254       249      98.0

 total               1822      1797      98.6
 
 Derivative            2
 deriv 1 HG               ! a label for this deriv                              
  
 
 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            3
 deriv 2 also hg                                                                
  
 
 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   234     308.788     0.001   1.000   0.00   1.32   0.00
    2     4.500   313     286.390     0.001   1.000   0.00   1.15   0.00
    3     4.200   118     272.974     0.001   1.000   0.00   1.10   0.00
    4     3.975   117     237.591     0.001   1.000   0.00   0.98   0.00
    5     3.750   154     240.443     0.001   1.000   0.00   0.98   0.00
    6     3.600   111     210.556     0.001   1.000   0.00   0.84   0.00
    7     3.450   140     177.862     0.001   1.000   0.00   0.71   0.00
    8     3.300   170     179.300     0.001   1.000   0.00   0.74   0.00
    9     3.150   188     172.689     0.001   1.000   0.00   0.69   0.00
   10     3.000   249     159.964     0.001   1.000   0.00   0.64   0.00

 Total:          1794     228.530     0.001   1.000   0.00   0.96   0.00

 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   238     316.167     0.234   1.003  89.02  21.26   4.19
    2     4.500   317     290.425     0.214   1.012  75.03  18.12   4.14
    3     4.200   120     277.700     0.209   1.015  69.62  18.02   3.86
    4     3.975   120     242.134     0.221   1.005  63.90  15.58   4.10
    5     3.750   155     241.015     0.192   1.002  57.12  15.68   3.64
    6     3.600   112     212.276     0.218   1.002  57.20  13.62   4.20
    7     3.450   142     179.494     0.236   1.002  49.79  11.53   4.32
    8     3.300   172     182.318     0.231   1.002  50.39  12.03   4.19
    9     3.150   190     174.753     0.202   0.999  42.53  11.03   3.86
   10     3.000   254     164.409     0.201   1.001  39.86  10.48   3.80

 Total:          1820     232.217     0.216   1.004  62.68  15.43   4.03

 Recommended resolution cut-off =    3.00

 
 isomorphous differences derivs            3 - native


 Differences by shell:

  shell   dmin    nobs      Fbar      R     scale    SIGNAL  NOISE   S/N

    1     6.000   239     317.829     0.260   1.005 101.85  21.39   4.76
    2     4.500   317     290.425     0.237   1.008  83.64  18.39   4.55
    3     4.200   120     277.700     0.223   1.004  72.51  17.56   4.13
    4     3.975   120     242.134     0.265   0.999  76.97  16.44   4.68
    5     3.750   155     241.015     0.232   1.000  65.66  15.65   4.20
    6     3.600   112     212.276     0.268   0.999  66.99  13.37   5.01
    7     3.450   143     180.449     0.300   0.997  63.25  11.55   5.47
    8     3.300   172     182.318     0.255   0.998  56.73  11.71   4.84
    9     3.150   190     174.753     0.258   0.995  52.58  10.95   4.80
   10     3.000   254     164.409     0.255   1.002  49.81  10.75   4.63

 Total:          1822     232.527     0.252   1.001  72.17  15.52   4.69

 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   233     305.988     0.045   1.000   5.66  17.36   0.33
    2     4.500   310     283.519     0.047   1.000   9.22  15.05   0.61
    3     4.200   118     273.413     0.046   1.000   7.46  14.57   0.51
    4     3.975   116     234.445     0.042   1.001   2.17  12.85   0.17
    5     3.750   151     235.960     0.046   1.000   5.65  12.71   0.44
    6     3.600   110     208.503     0.040   1.001   3.65  11.11   0.33
    7     3.450   137     173.739     0.047   1.000   5.47   9.20   0.59
    8     3.300   166     175.325     0.048   1.000   5.05   9.65   0.52
    9     3.150   187     172.367     0.052   1.000   6.96   9.18   0.76
   10     3.000   245     157.823     0.042   1.000   0.00   8.45   0.00

 Total:          1773     226.179     0.046   1.000   6.04  12.63   0.43

 Recommended resolution cut-off =    3.00

 
 
 anomalous differences deriv            2


 Differences by shell:

  shell   dmin    nobs      Fbar      R     scale    SIGNAL  NOISE   S/N

    1     6.000   235     317.746     0.089   0.998  10.29  37.75   0.27
    2     4.500   307     271.857     0.089   1.000  10.68  30.90   0.35
    3     4.200   117     282.663     0.090   1.001  13.27  31.70   0.42
    4     3.975   117     232.701     0.082   1.004   0.00  27.04   0.00
    5     3.750   153     238.003     0.089   1.002   4.32  28.18   0.15
    6     3.600   111     213.908     0.087   1.003   0.00  24.31   0.00
    7     3.450   139     180.601     0.093   1.000   9.60  20.34   0.47
    8     3.300   171     184.612     0.096   0.999   9.40  21.34   0.44
    9     3.150   187     170.411     0.103   0.998  11.04  19.46   0.57
   10     3.000   248     158.581     0.090   0.999   4.31  18.10   0.24

 Total:          1785     227.705     0.091   1.000   8.54  27.05   0.31

 Recommended resolution cut-off =    3.00

 
 
 anomalous differences deriv            3


 Differences by shell:

  shell   dmin    nobs      Fbar      R     scale    SIGNAL  NOISE   S/N

    1     6.000   235     315.885     0.092   0.999  10.01  37.93   0.26
    2     4.500   312     281.433     0.090   1.003   9.43  32.12   0.29
    3     4.200   117     271.854     0.076   1.000   0.00  30.99   0.00
    4     3.975   117     247.804     0.081   1.001   0.00  29.00   0.00
    5     3.750   152     234.951     0.087   1.001   0.00  27.08   0.00
    6     3.600   111     209.641     0.105   0.999  14.17  23.86   0.59
    7     3.450   140     180.483     0.083   1.000   0.00  20.51   0.00
    8     3.300   169     175.323     0.093   1.000   5.68  20.33   0.28
    9     3.150   188     166.658     0.093   1.000   4.79  19.15   0.25
   10     3.000   252     166.369     0.100   1.000   9.95  19.03   0.52

 Total:          1793     228.654     0.090   1.000   6.38  27.28   0.25

 Recommended resolution cut-off =    3.00

 
 Script file suitable for running SOLVE written to:
 solve_mir.script
 
  ****   SOLVE:  Solutions to MIR or SIR datasets  ******

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




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

      2             1

      3             2

 
 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
 
 Datafile with           14 columns of data:
 Title:mir_fbar.scl Fnat,sig,(fbar,sig,delano,sig)n                
 Data: Native F data                                               
 Data: Native sigma of F data                                      
 Data: Fbar                native data with ano diffs, treated as d
 Data: Sig of Fbar         native data with ano diffs, treated as d
 Data: Del Ano (F+ - F-)   native data with ano diffs, treated as d
 Data: sig of Del Ano      native data with ano diffs, treated as d
 Data: Fbar                deriv 1 HG               ! a label for t
 Data: Sig of Fbar         deriv 1 HG               ! a label for t
 Data: Del Ano (F+ - F-)   deriv 1 HG               ! a label for t
 Data: sig of Del Ano      deriv 1 HG               ! a label for t
 Data: Fbar                deriv 2 also hg                         
 Data: Sig of Fbar         deriv 2 also hg                         
 Data: Del Ano (F+ - F-)   deriv 2 also hg                         
 Data: sig of Del Ano      deriv 2 also hg                         
 
 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
          13          14
 
 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   0.150   0.250   0.350
 
 Derivative            3:
  Site    X       Y      Z
    1   0.510   0.310   0.145
 
 **********************************************************
 
 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   0.3133078    
 
 
 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   0.2449668     +/-   4.6365261E-02
 For this map the correlation of r.m.s. density
 in neighboring boxes is   0.3251329    
 The correlation coefficient is used here in scoring.
 
 
 ******  Analysis of derivative solutions with the difference Patterson ******
   and with cross-validation difference Fouriers
 
 
  -----------------------------------------------
       Derivative #           1
 


 List of sites analyzed for compatibility with difference Patterson

   PEAK         X         Y         Z     OPTIMIZED
                                             RELATIVE OCCUPANCY
      1     0.443     0.167     0.385      44.165

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

 Cross-vectors for sites  1 and  1 (excluding origin; 1000 = 1 sigma):
  #      U        V      W      HEIGHT   PRED HEIGHT      SYMM#
   1   -0.885   0.000  -0.771   3901.13     3901.13          2

 Overall quality of this Patterson soln =  1379.26    
 Overall quality of the fit to patterson = 0.103580E-05
 Avg normalized peak height =  975.282    
 
 
 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   0.443   0.160   0.381   1.254  60.000             13.40
 
  -----------------------------------------------
       Derivative #           2
 


 List of sites analyzed for compatibility with difference Patterson

   PEAK         X         Y         Z     OPTIMIZED
                                             RELATIVE OCCUPANCY
      1     0.151     0.250     0.354      98.641

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

 Cross-vectors for sites  1 and  1 (excluding origin; 1000 = 1 sigma):
  #      U        V      W      HEIGHT   PRED HEIGHT      SYMM#
   1   -0.302   0.000  -0.708   19460.4     19460.3          2

 Overall quality of this Patterson soln =  6880.29    
 Overall quality of the fit to patterson = 0.925316E-04
 Avg normalized peak height =  4865.10    
 
 
 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   0.151   0.254   0.350   0.592  29.266             27.89
 
  -----------------------------------------------
       Derivative #           3
 


 List of sites analyzed for compatibility with difference Patterson

   PEAK         X         Y         Z     OPTIMIZED
                                             RELATIVE OCCUPANCY
      1     0.510     0.319     0.146     102.388

 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   -1.021   0.000  -0.292   20966.7     20966.7          2

 Overall quality of this Patterson soln =  7412.86    
 Overall quality of the fit to patterson = 0.000000E+00
 Avg normalized peak height =  5241.68    
 
 
 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   0.510   0.313   0.145   0.653  25.950             27.68

 Summary of scoring for this solution:
                           -- over many solutions--    -- this solution --
 Criteria                       MEAN          SD         VALUE        Z-SCORE
 Pattersons:                   5.05        0.500         6.99         3.87    
 Cross-validation Fourier:    0.000E+00    0.500         43.5         87.0    
 NatFourier CCx100:            24.5         4.64         32.5         1.73    
 Mean figure of meritx100:    0.000E+00     5.00         85.9         17.2    
 Correction for Z-scores:                                            -48.2    

 Overall Z-score value:                                               61.5    

 
 ****** 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  14 COLUMNS IS: 
 mir_fbar.scl                                                                    
 COLUMN  0 : mir_fbar.scl Fnat,sig,(fbar,sig,delano,sig)n                            
 COLUMN  1 : Native F data                                                           
 COLUMN  2 : Native sigma of F data                                                  
 COLUMN  3 : Fbar                native data with ano diffs, treated as deriv 1      
 COLUMN  4 : Sig of Fbar         native data with ano diffs, treated as deriv 1      
 COLUMN  5 : Del Ano (F+ - F-)   native data with ano diffs, treated as deriv 1      
 COLUMN  6 : sig of Del Ano      native data with ano diffs, treated as deriv 1      
 COLUMN  7 : Fbar                deriv 1 HG               ! a label for this deriv   
 COLUMN  8 : Sig of Fbar         deriv 1 HG               ! a label for this deriv   
 COLUMN  9 : Del Ano (F+ - F-)   deriv 1 HG               ! a label for this deriv   
 COLUMN 10 : sig of Del Ano      deriv 1 HG               ! a label for this deriv   
 COLUMN 11 : Fbar                deriv 2 also hg                                     
 COLUMN 12 : Sig of Fbar         deriv 2 also hg                                     
 COLUMN 13 : Del Ano (F+ - F-)   deriv 2 also hg                                     
 COLUMN 14 : sig of Del Ano      deriv 2 also hg                                     


 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     native data with ano diffs, treated as 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
 OVERALL SCALING FOR THIS DERIVATIVE WILL BE REFINED
 ONLY ANO DIFFERENCES WILL BE USED IN REFINEMENT AND PHASING FOR THIS DERIVATIVE.
 AFTER OVERALL SCALING OBSERVED STRUCTURE FACTORS AND SIGMAS WILL BE
 DIVIDED BY :     1.001*EXP(     0.000*(SIN theta/LAMBDA)**2 )
 THEN SIGMAS WILL BE MULTIPLIED BY      1.000

 COMPOUND 2     deriv 1 HG               ! a label for this deriv                               
 COLUMNS FOR F, SIGMA, AND ANOM DIFF and sig (=F+ - F-)    7    8    9   10
 THIS DERIVATIVE WILL BE USED IN PHASING
 ANOMALOUS DIFFERENCES WILL BE USED IN PHASING FOR THIS DERIVATIVE
 OVERALL SCALING FOR THIS DERIVATIVE WILL BE REFINED
 AFTER OVERALL SCALING OBSERVED STRUCTURE FACTORS AND SIGMAS WILL BE
 DIVIDED BY :     0.958*EXP(     0.000*(SIN theta/LAMBDA)**2 )
 THEN SIGMAS WILL BE MULTIPLIED BY      1.000

 COMPOUND 3     deriv 2 also hg                                                                 
 COLUMNS FOR F, SIGMA, AND ANOM DIFF and sig (=F+ - F-)   11   12   13   14
 THIS DERIVATIVE WILL BE USED IN PHASING
 ANOMALOUS DIFFERENCES WILL BE USED IN PHASING FOR THIS DERIVATIVE
 OVERALL SCALING FOR THIS DERIVATIVE WILL BE REFINED
 AFTER OVERALL SCALING OBSERVED STRUCTURE FACTORS AND SIGMAS WILL BE
 DIVIDED BY :     0.947*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        14    19    17    36    47    52    83   152   288  1114

 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:   0.86   0.85   0.88   0.86   0.86   0.86   0.88   0.86   0.83







 COMPOUND  1          native data with ano diffs, treated as deriv 1                                  
 DMIN:           TOTAL    9.91   6.56   5.22   4.46   3.96   3.60   3.32   3.09

 ANOM DIFFS:      1537.    72.   114.   170.   185.   208.   241.   261.   286.
 RMS OBS DIFF:     14.1   19.9   17.3   19.1   15.8   13.7   12.1   11.4    9.5
 RMS CALC DIFF:     6.5   12.1   10.3    8.9    7.0    5.8    4.9    4.0    3.1
 RMS RESIDUAL:     13.1   18.3   16.6   17.6   15.6   12.7   11.0   10.2    8.7
 RATIO ISO/ANO:    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:              0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0
 ANOMALOUS LOC:            0.0    6.7    5.7    0.0    0.0    0.0    0.0    0.0
 RMS FPH :               451.5  304.1  334.5  324.1  276.3  224.4  209.2  185.7
 RMS FH  :                 0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0
 RMS SIGMA:               15.9   10.7   11.8   11.5    9.8    7.9    7.4    6.6







 COMPOUND  2          deriv 1 HG               ! a label for this 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:         83.4  119.5  100.1   91.2   83.4   74.0   64.8   58.9   48.6
 RMS RESIDUAL:     37.3   47.9   42.9   43.1   35.1   40.1   27.4   29.8   23.7
 RMS(FH)/RMS(E):   2.23   2.50   2.34   2.12   2.38   1.84   2.36   1.98   2.05
 CENTRIC R FACT:   0.42   0.32   0.42   0.47   0.36   0.49   0.42   0.52   0.47

 ACENTRIC REFLN:  1559.    73.   116.   171.   189.   211.   244.   265.   290.
 RMS DERIV FPH:   287.6  474.2  338.8  348.0  344.7  288.2  239.7  222.6  198.4
 RMS SIGMA FPH:    14.3   23.5   16.9   17.2   17.2   14.4   12.0   11.1    9.9
 RMS SIGMA FP:      6.9   11.4    7.8    8.4    8.2    7.0    5.7    5.3    4.7
 RMS HA F:         74.6  112.6  104.2   91.5   81.1   72.7   65.4   57.0   52.5
 RMS RESIDUAL:     26.0   35.9   31.8   30.8   28.1   26.2   24.2   22.9   18.7
 RMS(FH)/RMS(E):   2.87   3.14   3.28   2.97   2.89   2.77   2.70   2.49   2.80

 ANOM DIFFS:      1558.    73.   116.   171.   189.   211.   244.   265.   289.
 RMS OBS DIFF:     32.1   48.7   42.5   41.0   36.6   30.3   26.3   25.5   22.2
 RMS CALC DIFF:    11.3   16.7   14.7   13.9   11.5   11.3   10.0    9.2    8.6
 RMS RESIDUAL:     29.9   45.2   40.7   38.8   34.7   28.6   24.2   23.2   19.9
 RATIO ISO/ANO:    9.09   9.61   9.45   9.29   9.13   8.99   8.86   8.74   8.62

 ESTIMATES OF LACK-OF-CLOSURE RESIDUALS LESS AVERAGE VALUE OF
 SIGMAS IN data (AS INPUT TO NEXT CYCLE)
 CENTRIC LOC:             39.8   39.7   38.2   30.8   36.1   24.3   27.5   22.0
 ANOMALOUS LOC:            0.0   22.9   18.0    4.6    0.0    3.7    6.3    3.2
 RMS FPH :               474.2  338.8  348.0  344.7  288.2  239.7  222.6  198.4
 RMS FH  :               112.6  104.2   91.5   81.1   72.7   65.4   57.0   52.5
 RMS SIGMA:               26.1   18.6   19.1   19.0   16.0   13.2   12.4   11.0







 COMPOUND  3          deriv 2 also hg                                                                 
 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:         94.4  130.3  115.6  107.0   82.5   90.3   76.9   66.0   58.3
 RMS RESIDUAL:     39.0   56.7   43.2   43.1   37.7   37.8   30.6   24.2   27.6
 RMS(FH)/RMS(E):   2.42   2.30   2.67   2.48   2.19   2.39   2.51   2.72   2.11
 CENTRIC R FACT:   0.40   0.42   0.37   0.38   0.37   0.49   0.34   0.41   0.44

 ACENTRIC REFLN:  1559.    73.   116.   171.   189.   211.   244.   265.   290.
 RMS DERIV FPH:   291.4  478.6  340.6  356.1  338.5  304.8  242.7  220.0  203.9
 RMS SIGMA FPH:    14.5   23.9   16.9   17.7   16.9   15.3   12.1   11.0   10.2
 RMS SIGMA FP:      6.9   11.4    7.8    8.4    8.2    7.0    5.7    5.3    4.7
 RMS HA F:         85.9  129.0  111.6  106.7   92.2   83.6   78.3   68.5   60.7
 RMS RESIDUAL:     29.5   45.2   34.8   36.1   30.1   32.3   26.0   22.5   23.1
 RMS(FH)/RMS(E):   2.91   2.85   3.20   2.96   3.07   2.59   3.01   3.05   2.63

 ANOM DIFFS:      1558.    73.   116.   171.   189.   210.   244.   265.   290.
 RMS OBS DIFF:     32.0   52.2   39.9   37.5   38.8   30.2   26.9   24.9   23.4
 RMS CALC DIFF:    12.7   18.4   15.5   16.1   13.6   12.2   11.8   10.8    9.3
 RMS RESIDUAL:     28.8   45.6   37.6   32.6   35.2   27.6   23.9   22.2   21.3
 RATIO ISO/ANO:    9.09   9.61   9.45   9.29   9.13   8.99   8.86   8.74   8.62

 ESTIMATES OF LACK-OF-CLOSURE RESIDUALS LESS AVERAGE VALUE OF
 SIGMAS IN data (AS INPUT TO NEXT CYCLE)
 CENTRIC LOC:             49.5   40.1   38.7   32.5   33.8   28.1   21.6   26.1
 ANOMALOUS LOC:            0.0   16.6    0.0    9.6    0.0    0.0    3.0    6.1
 RMS FPH :               478.6  340.6  356.1  338.5  304.8  242.7  220.0  203.9
 RMS FH  :               129.0  111.6  106.7   92.2   83.6   78.3   68.5   60.7
 RMS SIGMA:               26.5   18.6   19.5   18.8   16.8   13.4   12.2   11.2

 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:    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:           0.00   0.00   0.00   0.00   0.00   0.00   0.01   0.01   0.00
 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:    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:           0.00   0.00   0.00   0.00   0.00   0.00   0.02   0.00   0.00
 DERIV 3:           0.00   0.01   0.00   0.00   0.00   0.00   0.00   0.00   0.00
 
 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:   26.4   35.6   27.5   32.7   25.4   22.6   22.5   20.7   20.0
    Uncorrelated:   20.1   17.9   28.6   19.8   17.5   28.1    9.3   18.1    9.2
 
 Correlation of errors with other derivs:
 DERIV 1:           0.00   0.00   0.00   0.00   0.00   0.00   0.01   0.01   0.00
 DERIV 3:           0.52   0.52   0.43   0.61   0.53   0.37   0.63   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:   23.9   33.1   35.5   23.2   23.2   26.5   25.3   17.3   17.3
    Uncorrelated:   16.4   10.6    8.1   24.9   17.6   12.3   13.2   20.9   12.7
 
 Correlation of errors with other derivs:
 DERIV 1:           0.00   0.00   0.00   0.00   0.00   0.00   0.02   0.00   0.00
 DERIV 3:           0.44   0.42   0.62   0.31   0.40   0.48   0.56   0.35   0.40
 
 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:   26.4   35.6   27.5   32.7   25.4   22.6   22.5   20.7   20.0
    Uncorrelated:   22.9   34.4   29.1   20.7   20.4   25.1   16.9    6.0   16.8
 
 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:           0.52   0.52   0.43   0.61   0.53   0.37   0.63   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:   23.9   33.1   35.5   23.2   23.2   26.5   25.3   17.3   17.3
    Uncorrelated:   25.4   39.8   21.7   36.0   23.6   28.4   18.6   20.1   22.7
 
 Correlation of errors with other derivs:
 DERIV 1:           0.00   0.01   0.00   0.00   0.00   0.00   0.00   0.00   0.00
 DERIV 2:           0.44   0.42   0.62   0.31   0.40   0.48   0.56   0.35   0.40


 PARAMETER SHIFTS FOR DERIV  1 : native data with ano diffs, treated as deriv 1                                  

                         SCALE FACTOR     OVERALL B
 CURRENT VALUES:          1.0007          0.0000



                    SITE  ATOM       OCCUP     X       Y       Z         B


 CURRENT VALUES:      1    FEL1     1.2539  0.4427  0.1600  0.3808   60.0000


 PARAMETER SHIFTS FOR DERIV  2 : deriv 1 HG               ! a label for this deriv                               

                         SCALE FACTOR     OVERALL B
 CURRENT VALUES:          0.9584          0.0000



                    SITE  ATOM       OCCUP     X       Y       Z         B


 CURRENT VALUES:      1    Hg       0.5924  0.1505  0.2545  0.3504   29.2659


 PARAMETER SHIFTS FOR DERIV  3 : deriv 2 also hg                                                                 

                         SCALE FACTOR     OVERALL B
 CURRENT VALUES:          0.9467          0.0000



                    SITE  ATOM       OCCUP     X       Y       Z         B


 CURRENT VALUES:      1    Hg       0.6532  0.5102  0.3131  0.1455   25.9503
 
 
 
 *************************************************************
 *************************************************************
 
 
 *** Summary of solutions and their relationships
  to each other and to check solution ***
 
 
 ----------------------------------------------------------
 solution #           1 with overall quality =   61.52557    
 Derivative            1 with            1 sites.
 Overall scale =    1.000731     and  overall b of   0.0000000E+00
  0.4426702      0.1600000      0.3808471       1.253945       60.00000    
 Derivative            2 with            1 sites.
 Overall scale =   0.9583982     and  overall b of   0.0000000E+00
  0.1505055      0.2544782      0.3504143      0.5924036       29.26595    
 Derivative            3 with            1 sites.
 Overall scale =   0.9467468     and  overall b of   0.0000000E+00
  0.5102360      0.3130807      0.1454693      0.6531968       25.95033    
 Best match of solution 1 -> solution 2:

 -------- solution 1 --------    -------------solution 2 ------
 site     x        y        z    site     x        y        z     DIST (A)
 Derivative  1
  1    0.443    0.160    0.381    1    0.440    0.160    0.380    0.20
 Derivative  2
  1    0.151    0.254    0.350    1    0.150    0.250    0.350    0.13
 Derivative  3
  1    0.510    0.313    0.145    1    0.510    0.310    0.145    0.09
 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           1           0
 All sites in this solution are contained in check soln
 
 
