       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 
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        *******************************************************
        *                  --- 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 =    440712.2    
   ... Scale factor =   0.4447346    
 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
 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       316      99.7
    3     4.200       120       120     100.0
    4     3.975       120       120     100.0
    5     3.750       155       155     100.0
    6     3.600       112       112     100.0
    7     3.450       143       143     100.0
    8     3.300       172       172     100.0
    9     3.150       190       190     100.0
   10     3.000       254       254     100.0

 total               1822      1821      99.9
 
 Derivative            2
 deriv 2 also hg                                                                
  
 
 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       253      99.6

 total               1822      1819      99.8
 
 ** 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     314.623     0.247   0.996  82.25  52.24   1.57
    2     4.500   316     280.066     0.216   1.001  60.75  43.86   1.39
    3     4.200   120     269.672     0.225   1.001  61.83  42.29   1.46
    4     3.975   120     241.894     0.194   1.002  44.34  38.11   1.16
    5     3.750   155     236.612     0.197   1.001  46.45  37.78   1.23
    6     3.600   111     209.158     0.196   0.999  40.80  32.33   1.26
    7     3.450   143     170.763     0.251   1.002  43.04  27.53   1.56
    8     3.300   172     180.247     0.221   0.998  39.52  28.79   1.37
    9     3.150   190     172.176     0.207   0.996  36.16  26.58   1.36
   10     3.000   254     158.496     0.199   0.996  30.89  25.28   1.22

 Total:          1819     227.077     0.218   0.999  52.50  37.30   1.37

 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     314.222     0.265   0.998  89.05  51.98   1.71
    2     4.500   316     280.918     0.224   1.000  66.41  44.28   1.50
    3     4.200   119     269.509     0.210   0.996  57.76  42.41   1.36
    4     3.975   120     241.894     0.240   0.998  61.41  38.11   1.61
    5     3.750   154     234.702     0.238   1.002  58.54  37.15   1.58
    6     3.600   112     210.308     0.236   0.995  51.47  32.30   1.59
    7     3.450   143     170.763     0.238   1.001  42.63  27.26   1.56
    8     3.300   171     178.895     0.248   0.998  46.98  28.77   1.63
    9     3.150   189     172.432     0.232   0.998  42.41  26.78   1.58
   10     3.000   252     157.978     0.257   1.003  43.18  25.13   1.72

 Total:          1814     226.992     0.240   0.999  59.41  37.29   1.60

 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   228     299.143     0.135   0.999   4.66  54.81   0.09
    2     4.500   309     271.062     0.135   1.001  19.94  47.25   0.42
    3     4.200   119     265.105     0.134   1.001   4.32  47.01   0.09
    4     3.975   117     230.419     0.125   1.002   0.00  41.82   0.00
    5     3.750   149     229.890     0.129   1.001   0.00  40.51   0.00
    6     3.600   109     199.868     0.126   1.002   0.00  35.32   0.00
    7     3.450   140     172.935     0.149   1.001  16.65  29.34   0.57
    8     3.300   169     178.604     0.134   1.000   8.06  31.69   0.25
    9     3.150   186     164.842     0.140   1.003  11.94  28.87   0.41
   10     3.000   245     153.632     0.131   1.000   0.00  26.96   0.00

 Total:          1771     219.765     0.134   1.001   9.66  40.09   0.20

 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   233     303.916     0.142   1.001  17.30  57.38   0.30
    2     4.500   308     274.075     0.130   1.004   0.00  49.66   0.00
    3     4.200   114     253.883     0.108   1.001   0.00  45.52   0.00
    4     3.975   119     244.051     0.121   1.002   0.00  43.93   0.00
    5     3.750   149     227.110     0.131   0.999   0.00  40.83   0.00
    6     3.600   111     204.293     0.128   1.000   0.00  36.31   0.00
    7     3.450   142     170.829     0.140   0.999   4.23  31.00   0.14
    8     3.300   164     173.635     0.129   1.002   0.00  31.27   0.00
    9     3.150   186     164.331     0.120   1.000   0.00  30.02   0.00
   10     3.000   247     155.671     0.146   1.001   7.49  28.39   0.26

 Total:          1773     220.800     0.131   1.001   0.00  41.48   0.09

 Recommended resolution cut-off =    4.50

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

 Derivatives considered:              2  (NSET)
 Cross-vectors tested in HASSP:      10  (ICRMAX, DEFAULT=20)
 HASSP solutions saved per deriv:    30  (NTOPHASSP, DEFAULT=30)
 Fourier peaks saved per map:        30  (NTOPFOUR, DEFAULT=10)
 Sites per derivative:                2  (NSOLSITE, DEFAULT=20)
 Derivative solutions per seed:       5  (NTOPDERIV, DEFAULT=5)
 Seeds per derivative tested:         5  (NSEEDTEST,DEFAULT=10)
 Sorted seeds to use                  5  (NSEEDSOLVE, DEFAULT=5)
 Number of final solutions saved:     5  (NTOPSOLVE, DEFAULT=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
 
 Datafile with           10 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                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
 
 Check solution to be compared to all solutions found:
 
 Derivative            1:
  Site    X       Y      Z
    1  -0.621  -0.077  -0.637
    2  -0.315  -0.513  -0.664
 
 Derivative            2:
  Site    X       Y      Z
    1   0.621   0.577   0.337
    2   0.515   0.213   0.364
 
 **********************************************************
 
 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   0.2560387    
 
 
 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   0.1004669     +/-   3.2080635E-02
 For this map the correlation of r.m.s. density
 in neighboring boxes is   0.2017324    
 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     0.880     0.417     0.365      70.496
      2     0.182    -0.014     0.333      47.494

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

 Cross-vectors for sites  1 and  1 (excluding origin; 1000 = 1 sigma):
  #      U        V      W      HEIGHT   PRED HEIGHT      SYMM#
   1   -1.760   0.000  -0.729   9211.79     9939.47          2

 Cross-vectors for sites  2 and  1 (excluding origin; 1000 = 1 sigma):
  #      U        V      W      HEIGHT   PRED HEIGHT      SYMM#
   1   -0.698  -0.431  -0.031   5892.14     3348.14          1
   2   -1.062  -0.431  -0.698   5159.06     3348.14          1

 Cross-vectors for sites  2 and  2 (excluding origin; 1000 = 1 sigma):
  #      U        V      W      HEIGHT   PRED HEIGHT      SYMM#
   1   -0.365   0.000  -0.667   2853.08     4511.33          2

 Overall quality of this Patterson soln =  6692.20    
 Overall quality of the fit to patterson =  1.61435    
 Avg normalized peak height =  2992.84    
 
 
 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   0.879   0.423   0.362   0.485  39.973             21.13
    2   0.184  -0.012   0.334   0.253  29.296             12.43
 
  -----------------------------------------------
       Derivative #           2
 


 List of sites analyzed for compatibility with difference Patterson

   PEAK         X         Y         Z     OPTIMIZED
                                             RELATIVE OCCUPANCY
      1     0.120     0.069     0.333      72.434
      2     0.516     0.208     0.365      61.809

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

 Cross-vectors for sites  1 and  1 (excluding origin; 1000 = 1 sigma):
  #      U        V      W      HEIGHT   PRED HEIGHT      SYMM#
   1   -0.240   0.000  -0.667   8815.41     10493.5          2

 Cross-vectors for sites  2 and  1 (excluding origin; 1000 = 1 sigma):
  #      U        V      W      HEIGHT   PRED HEIGHT      SYMM#
   1    0.396   0.139   0.031   8342.60     4477.10          1
   2   -0.635   0.139  -0.698   8573.40     4477.10          1

 Cross-vectors for sites  2 and  2 (excluding origin; 1000 = 1 sigma):
  #      U        V      W      HEIGHT   PRED HEIGHT      SYMM#
   1   -1.031   0.000  -0.729   5313.15     7640.70          2

 Overall quality of this Patterson soln =  8324.73    
 Overall quality of the fit to patterson =  2.82684    
 Avg normalized peak height =  3722.93    
 
 
 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   0.121   0.071   0.337   0.517  33.538             18.90
    2   0.516   0.208   0.365   0.281  15.000             15.20

 Summary of scoring for this solution:
                           -- over many solutions--    -- this solution --
 Criteria                       MEAN          SD         VALUE        Z-SCORE
 Pattersons:                   3.52         1.27         7.58         3.21    
 Cross-validation Fourier:     11.8         4.09         38.2         6.46    
 NatFourier CCx100:            10.0         3.21         20.2         3.16    
 Mean figure of meritx100:    0.000E+00     6.41         73.1         11.4    
 Correction for Z-scores:                                            -5.72    

 Overall Z-score value:                                               18.5    

 
 ****** 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  10 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                deriv 1 HG               ! a label for this deriv   
 COLUMN  4 : Sig of Fbar         deriv 1 HG               ! a label for this deriv   
 COLUMN  5 : Del Ano (F+ - F-)   deriv 1 HG               ! a label for this deriv   
 COLUMN  6 : sig of Del Ano      deriv 1 HG               ! a label for this deriv   
 COLUMN  7 : Fbar                deriv 2 also hg                                     
 COLUMN  8 : Sig of Fbar         deriv 2 also hg                                     
 COLUMN  9 : Del Ano (F+ - F-)   deriv 2 also hg                                     
 COLUMN 10 : 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  2 COMPOUNDS


 COMPOUND 1     deriv 1 HG               ! a label for this deriv                               
 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
 AFTER OVERALL SCALING OBSERVED STRUCTURE FACTORS AND SIGMAS WILL BE
 DIVIDED BY :     0.946*EXP(     0.000*(SIN theta/LAMBDA)**2 )
 THEN SIGMAS WILL BE MULTIPLIED BY      1.000

 COMPOUND 2     deriv 2 also hg                                                                 
 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 :     0.930*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>   =    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        19    46    83    99   107   137   157   231   357   586

 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:   0.73   0.79   0.77   0.75   0.69   0.73   0.74   0.71   0.72







 COMPOUND  1          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:         71.2  103.7   97.8   68.3   75.1   57.5   55.4   39.9   36.4
 RMS RESIDUAL:     41.2   54.5   46.5   54.3   36.7   40.0   28.2   31.0   26.8
 RMS(FH)/RMS(E):   1.73   1.90   2.10   1.26   2.05   1.44   1.97   1.29   1.36
 CENTRIC R FACT:   0.41   0.35   0.35   0.45   0.47   0.43   0.43   0.41   0.48

 ACENTRIC REFLN:  1558.    73.   116.   170.   189.   211.   244.   265.   290.
 RMS DERIV FPH:   285.5  487.4  335.6  341.1  336.5  289.9  236.2  220.7  196.1
 RMS SIGMA FPH:    22.7   41.0   26.4   26.5   26.7   22.9   18.8   17.5   15.5
 RMS SIGMA FP:     30.1   50.7   34.3   36.2   35.9   30.6   24.9   23.4   20.8
 RMS HA F:         61.9  106.6   87.7   77.2   69.3   57.8   51.4   45.1   38.8
 RMS RESIDUAL:     41.3   81.6   52.9   44.1   49.1   37.7   33.8   29.0   30.1
 RMS(FH)/RMS(E):   1.50   1.31   1.66   1.75   1.41   1.53   1.52   1.56   1.29

 ANOM DIFFS:      1548.    70.   115.   170.   189.   211.   241.   264.   288.
 RMS OBS DIFF:     47.0   69.0   62.6   58.9   56.8   43.9   39.2   37.0   32.6
 RMS CALC DIFF:     9.2   16.0   12.1   11.6   10.1    8.9    7.8    6.9    6.0
 RMS RESIDUAL:     46.1   66.0   61.8   57.7   56.9   42.5   38.0   35.9   31.9
 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:              0.0   25.4   27.6    0.0    0.0    6.3   17.0   16.4
 ANOMALOUS LOC:            0.0   33.9   22.8   19.8    0.0    9.3    9.0    9.0
 RMS FPH :               487.4  335.6  341.1  336.5  289.9  236.2  220.7  196.1
 RMS FH  :               106.6   87.7   77.2   69.3   57.8   51.4   45.1   38.8
 RMS SIGMA:               65.2   43.3   44.9   44.8   38.2   31.2   29.3   25.9







 COMPOUND  2          deriv 2 also hg                                                                 
 DMIN:           TOTAL    9.91   6.56   5.22   4.46   3.96   3.60   3.32   3.09

 CENTRIC REFLNS:   262.    33.    36.    31.    30.    36.    34.    33.    29.
 RMS HA F:         82.0  108.5  109.2   83.8   77.0   78.1   73.0   51.8   44.8
 RMS RESIDUAL:     40.4   59.1   50.4   49.4   42.1   31.8   23.9   21.3   27.5
 RMS(FH)/RMS(E):   2.03   1.84   2.17   1.70   1.83   2.45   3.06   2.44   1.63
 CENTRIC R FACT:   0.39   0.43   0.38   0.41   0.49   0.34   0.31   0.35   0.44

 ACENTRIC REFLN:  1557.    72.   116.   171.   189.   211.   244.   265.   289.
 RMS DERIV FPH:   287.7  471.9  335.3  353.2  337.1  297.6  237.2  225.1  196.5
 RMS SIGMA FPH:    22.9   37.2   26.3   28.1   27.0   23.7   18.6   18.3   15.7
 RMS SIGMA FP:     30.1   49.9   34.3   36.6   35.9   30.6   24.9   23.4   20.7
 RMS HA F:         75.4  115.3  102.4   92.1   78.4   75.8   64.5   60.3   55.1
 RMS RESIDUAL:     41.0   58.7   54.0   49.8   47.3   42.6   34.5   33.0   27.5
 RMS(FH)/RMS(E):   1.84   1.96   1.90   1.85   1.66   1.78   1.87   1.82   2.00

 ANOM DIFFS:      1544.    72.   115.   169.   188.   209.   244.   261.   286.
 RMS OBS DIFF:     45.8   74.8   63.7   51.3   54.9   42.1   37.6   37.2   31.6
 RMS CALC DIFF:    11.1   16.9   13.4   13.6   11.8   10.9   10.0    9.0    8.5
 RMS RESIDUAL:     44.5   73.5   62.0   49.3   53.4   41.0   36.3   36.4   30.1
 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:              0.0   29.3   18.4    0.0    0.0    0.0    0.0   16.8
 ANOMALOUS LOC:            0.0   33.6    0.0    4.9    0.0    0.0    9.6    0.0
 RMS FPH :               471.9  335.3  353.2  337.1  297.6  237.2  225.1  196.5
 RMS FH  :               115.3  102.4   92.1   78.4   75.8   64.5   60.3   55.1
 RMS SIGMA:               62.2   43.2   46.2   44.9   38.7   31.1   29.7   26.0

 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
 
 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:   15.8    0.0   25.4   27.6    0.0    0.0    6.3   17.0   16.4
 
 Correlation of errors with other derivs:
 DERIV 2:           0.36   0.29   0.53   0.27   0.52   0.16   0.52   0.36   0.49
 
 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:   23.9   68.3   41.9    0.0   27.5    0.0   17.5    0.0   21.3
 
 Correlation of errors with other derivs:
 DERIV 2:           0.27   0.25   0.19   0.27   0.27   0.32   0.33   0.24   0.33
 
 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:   13.7    0.0   29.3   18.4    0.0    0.0    0.0    0.0   16.8
 
 Correlation of errors with other derivs:
 DERIV 1:           0.36   0.29   0.53   0.27   0.52   0.16   0.52   0.36   0.49
 
 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:   22.0    0.0   44.6   24.2   18.9   24.0   19.7   19.4   11.2
 
 Correlation of errors with other derivs:
 DERIV 1:           0.27   0.25   0.19   0.27   0.27   0.32   0.33   0.24   0.33


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

                         SCALE FACTOR     OVERALL B
 CURRENT VALUES:          0.9462          0.0000



                    SITE  ATOM       OCCUP     X       Y       Z         B


 CURRENT VALUES:      1    Hg       0.4848  0.8786  0.4235  0.3621   39.9727

 CURRENT VALUES:      2    Hg       0.2527  0.1837  -.0118  0.3340   29.2958


 PARAMETER SHIFTS FOR DERIV  2 : deriv 2 also hg                                                                 

                         SCALE FACTOR     OVERALL B
 CURRENT VALUES:          0.9304          0.0000



                    SITE  ATOM       OCCUP     X       Y       Z         B


 CURRENT VALUES:      1    Hg       0.5172  0.1211  0.0714  0.3373   33.5384

 CURRENT VALUES:      2    Hg       0.2809  0.5158  0.2075  0.3655   15.0000
 
 
 
 *************************************************************
 *************************************************************
 
 
 *** Summary of solutions and their relationships
  to each other and to check solution ***
 
 
 ----------------------------------------------------------
 solution #           1 with overall quality =   18.50490    
 Derivative            1 with            2 sites.
 Overall scale =   0.9461704     and  overall b of   0.0000000E+00
  0.8786326      0.4234654      0.3621053      0.4847668       39.97267    
  0.1836878     -1.1765957E-02  0.3339734      0.2527203       29.29577    
 Derivative            2 with            2 sites.
 Overall scale =   0.9304083     and  overall b of   0.0000000E+00
  0.1211406      7.1420550E-02  0.3372952      0.5172007       33.53839    
  0.5157826      0.2075214      0.3654808      0.2809339       15.00000    
 Best match of solution 1 -> solution 2:

 -------- solution 1 --------    -------------solution 2 ------
 site     x        y        z    site     x        y        z     DIST (A)
 Derivative  1
  1    0.879    0.423    0.362    1    0.879    0.423    0.363    0.04
  2    0.184   -1.012    0.334    2   -0.315   -0.513   -0.664    0.11
 Derivative  2
  1    0.121    0.071    0.337    1    0.121    0.077    0.337    0.14
  2    0.516    0.208    0.365    2    0.515    0.213    0.364    0.16
 Comparison of this solution with check solution:
 Number of sites in this solution matching check=           4
 ... and number not matching =            0
 by derivative, this is...
 Deriv		nsame		ndifferent
           1           2           0
           2           2           0
 All sites in this solution are contained in check soln
 
 
