       The date today is 29-dec-98.  Your license expires on 15-dec-07.

 ------------------------  COPYRIGHT NOTICE  ---------------------------------
                   Los Alamos National Laboratory
 This program was prepared by the Regents of the University of California at
 Los Alamos National Laboratory (the University) under  Contract No. 
 W-7405-ENG-36 with the U.S. Department of Energy (DOE).  The University has 
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        *******************************************************
        *                  --- SOLVE ---                      *
        *                                                     *
        *    Automated structure solution for MAD and MIR     *
        *                                                     *
        *  Please see "www.solve.lanl.gov" for on-line help   *
        *******************************************************

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

 Rescaling standard dataset to put it on approximate absolute scale.  NRES = 
         200;  <F**2> expected =    196000.0    
 ;  <F**2> observed in lowest resolution shell =    350755.8    
   ... Scale factor =   0.5587934    
 Reflections observed:

                    Possible  Found     % complete
 shell     dmin

    1     6.000       239       239     100.0
    2     4.500       317       317     100.0
    3     4.200       120       120     100.0
    4     3.975       120       120     100.0
    5     3.750       155       155     100.0
    6     3.600       112       112     100.0
    7     3.450       143       143     100.0
    8     3.300       172       172     100.0
    9     3.150       190       190     100.0
   10     3.000       254       253      99.6

 total               1822      1821      99.9

 SCALE_MIR for dataset            1
 Scale derivatives to previously-scaled native.

 Default of "fp_or_fm" ( use either F+ or 
 F- if available) will be used as this flag was not set

 Analysis of this MIR dataset.

 Fnative, sigma, and (Fbar,sigma, delano,sig) for            2
  derivatives written to:
 mir_fbar.scl                                                                   
  

 Fnative, sigma, and (F+,sigma,F-,sig) for            2 derivatives written to:
 mir_fpfm.scl                                                                   
  


  ** Completeness of native data (F >    2.000000     * sigma) 

 Reflections observed:

                    Possible  Found     % complete
 shell     dmin

    1     6.000       239       239     100.0
    2     4.500       317       317     100.0
    3     4.200       120       120     100.0
    4     3.975       120       120     100.0
    5     3.750       155       155     100.0
    6     3.600       112       112     100.0
    7     3.450       143       143     100.0
    8     3.300       172       172     100.0
    9     3.150       190       190     100.0
   10     3.000       254       253      99.6

 total               1822      1821      99.9

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

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

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


 Derivative            1
 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            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       189      99.5
   10     3.000       254       254     100.0

 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      delta     R     scale   min    max

    1     6.000   238     311.113    82.812   0.266   0.995  0.891  1.093
    2     4.500   317     273.132    65.459   0.240   1.002  0.929  1.083
    3     4.200   120     259.607    62.595   0.241   1.003  0.928  1.063
    4     3.975   120     223.385    50.557   0.226   1.005  0.947  1.073
    5     3.750   155     207.666    48.123   0.232   1.002  0.924  1.091
    6     3.600   111     183.050    39.283   0.215   0.999  0.936  1.064
    7     3.450   143     140.828    43.245   0.307   1.002  0.933  1.105
    8     3.300   171     148.128    38.435   0.259   0.996  0.909  1.090
    9     3.150   190     138.188    35.365   0.256   0.993  0.919  1.092
   10     3.000   253     121.177    29.960   0.247   0.993  0.929  1.088

 Total:          1818     205.432    51.107   0.249   0.998

 isomorphous differences derivs            2 - native


 Differences by shell:

  shell   dmin    nobs      Fbar      delta     R     scale   min    max

    1     6.000   238     310.544    86.978   0.280   0.996  0.916  1.099
    2     4.500   317     273.132    67.025   0.245   1.000  0.885  1.089
    3     4.200   118     255.714    57.206   0.224   0.998  0.927  1.110
    4     3.975   120     223.385    60.978   0.273   0.998  0.913  1.080
    5     3.750   155     207.666    59.214   0.285   1.002  0.918  1.128
    6     3.600   112     184.152    47.737   0.259   0.996  0.914  1.075
    7     3.450   143     140.828    43.441   0.308   1.000  0.899  1.123
    8     3.300   171     147.400    45.975   0.312   0.996  0.901  1.100
    9     3.150   189     138.423    40.868   0.295   0.995  0.907  1.092
   10     3.000   252     120.795    40.218   0.333   1.003  0.913  1.120

 Total:          1815     205.087    56.459   0.275   0.999

  **  R-factors for anomalous differences **



 anomalous differences deriv            1


 Differences by shell:

  shell   dmin    nobs      Fbar      delta     R     scale   min    max

    1     6.000   228     296.316    40.395   0.136   1.000  0.950  1.062
    2     4.500   310     264.001    36.323   0.138   1.002  0.954  1.052
    3     4.200   118     251.891    33.438   0.133   1.001  0.948  1.040
    4     3.975   118     212.698    26.838   0.126   1.002  0.968  1.053
    5     3.750   149     204.225    26.379   0.129   1.000  0.959  1.049
    6     3.600   109     174.404    21.926   0.126   1.000  0.948  1.044
    7     3.450   139     142.120    20.757   0.146   1.001  0.947  1.063
    8     3.300   168     147.609    21.159   0.143   1.000  0.943  1.065
    9     3.150   186     131.112    19.070   0.145   1.004  0.964  1.059
   10     3.000   248     120.379    16.609   0.138   1.002  0.952  1.067

 Total:          1773     198.790    27.078   0.136   1.001


 anomalous differences deriv            2


 Differences by shell:

  shell   dmin    nobs      Fbar      delta     R     scale   min    max

    1     6.000   233     300.672    42.894   0.143   1.000  0.947  1.055
    2     4.500   307     265.814    35.324   0.133   1.006  0.953  1.071
    3     4.200   112     236.818    24.945   0.105   1.003  0.944  1.046
    4     3.975   119     225.215    28.173   0.125   1.003  0.957  1.043
    5     3.750   150     203.415    27.078   0.133   1.000  0.960  1.063
    6     3.600   111     177.903    22.451   0.126   0.999  0.953  1.046
    7     3.450   141     142.128    20.318   0.143   0.998  0.935  1.038
    8     3.300   167     145.876    20.257   0.139   1.000  0.936  1.076
    9     3.150   185     129.462    16.466   0.127   0.997  0.938  1.038
   10     3.000   248     120.528    18.115   0.150   1.000  0.937  1.063

 Total:          1773     199.373    26.692   0.134   1.001

 Analysis of correlation of origin-removed Patterson maps
 List of maps:
 1  scratch_anomalous_d1.patt                                                       
 2  scratch_anomalous_d2.patt                                                       
 3  scratch_isomorphous_d1.patt                                                     
 4  scratch_isomorphous_d2.patt                                                     
  1    1.00  0.13  0.06  0.05
  2    0.13  1.00  0.14  0.08
  3    0.06  0.14  1.00  0.06
  4    0.05  0.08  0.06  1.00

 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:      20  (ICRMAX, DEFAULT=20)
 HASSP solutions saved per deriv:    30  (NTOPHASSP, DEFAULT=30)
 Fourier peaks saved per map:        30  (NTOPFOUR, DEFAULT=10)
 Sites per derivative:                2  (NSOLSITE, DEFAULT=20)
 Derivative solutions per seed:       5  (NTOPDERIV, DEFAULT=5)
 Seeds per derivative tested:        10  (NSEEDTEST,DEFAULT=10)
 Sorted seeds to use                  5  (NSEEDSOLVE, DEFAULT=5)
 Number of final solutions saved:     5  (NTOPSOLVE, DEFAULT=5)


 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

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

 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   0.2545764    


 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   0.1066251     +/-   4.2034473E-02
 For this map the correlation of r.m.s. density
 in neighboring boxes is   0.2016761    
 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     0.875     0.375     0.365      69.188
      2     0.688     0.444     0.333      47.179

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

 Cross-vectors for sites  1 and  1 (excluding origin):
  #      U        V      W      HEIGHT   PRED HEIGHT      SYMM#
   1   -1.750   0.000  -0.729   8714.51     9574.08          2

 Cross-vectors for sites  2 and  1 (excluding origin):
  #      U        V      W      HEIGHT   PRED HEIGHT      SYMM#
   1   -0.188   0.069  -0.031   5879.51     3264.24          1
   2   -1.563   0.069  -0.698   5713.47     3264.24          1

 Cross-vectors for sites  2 and  2 (excluding origin):
  #      U        V      W      HEIGHT   PRED HEIGHT      SYMM#
   1   -1.375   0.000  -0.667   2572.97     4451.72          2

 Overall quality of this Patterson soln =  6475.06    
 Overall quality of the fit to patterson =  1.84970    
 Avg normalized peak height =  2895.73    


 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   0.877   0.380   0.363   0.682  51.565             18.38
    2   0.685   0.445   0.333   0.287  37.501             11.53

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



 List of sites analyzed for compatibility with difference Patterson

   PEAK         X         Y         Z     OPTIMIZED
                                             RELATIVE OCCUPANCY
      1     0.120     1.000     0.344      72.232
      2     0.516     0.139     0.365      63.782

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

 Cross-vectors for sites  1 and  1 (excluding origin):
  #      U        V      W      HEIGHT   PRED HEIGHT      SYMM#
   1   -0.240   0.000  -0.688   8491.98     10434.9          2

 Cross-vectors for sites  2 and  1 (excluding origin):
  #      U        V      W      HEIGHT   PRED HEIGHT      SYMM#
   1    0.396  -0.861   0.021   8687.94     4607.12          1
   2   -0.635  -0.861  -0.708   9384.92     4607.12          1

 Cross-vectors for sites  2 and  2 (excluding origin):
  #      U        V      W      HEIGHT   PRED HEIGHT      SYMM#
   1   -1.031   0.000  -0.729   5673.62     8136.37          2

 Overall quality of this Patterson soln =  8489.41    
 Overall quality of the fit to patterson =  3.14072    
 Avg normalized peak height =  3796.58    


 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   0.120   0.999   0.339   0.453  24.980             17.11
    2   0.515   0.137   0.365   0.378  19.001             14.73

 Summary of scoring for this solution:
                           -- over many solutions--    -- this solution --
 Criteria                       MEAN          SD         VALUE        Z-SCORE
 Pattersons:                   3.18         1.42         7.56         3.08    
 Cross-validation Fourier:     10.7         6.47         34.9         3.74    
 NatFourier CCx100:            10.7         4.20         20.2         2.26    
 Mean figure of meritx100:    0.000E+00     8.19         73.0         8.91    
 Correction for Z-scores:                                            -3.24    

 Overall Z-score value:                                               14.7    


 ****** Overall analysis of phasing for solution            1************


 HEAVY:  Refine heavy atom parameters

 File title:                                                                                 
 CRYSTALLOGRAPHIC PARAMETERS

     A =  76.00     B =  28.00     C =  42.00     alpha =  90.00     beta = 103.00     gamma =  90.00

 PHASES CALCULATED EVERY   5 DEGREES
 RESIDUALS CALCULATED ON EXTRA ZEROTH CYCLE ONLY
 SIGMAS FROM data FILE WILL BE USED
 STATISTICS WILL BE PRINTED ON ZEROTH CYCLE, SHIFTS ON LAST
 PHASING WILL BE DONE TAKING INTO ACCOUNT THE CORRELATIONS AMONG DERIVATIVES
 THE GROUPS OF DERIVATIVES WITH CORRELATIONS WILL BE UPDATED
 THE BETA VALUES FOR EACH DERIV  WILL BE SET TO 1.0
 PHASE-AVERAGED RESIDUALS WILL BE USED FOR PHASING

 TYPE OF REFINEMENT SELECTED:
 UNPHASED ORIGIN-REMOVED  PATTERSON REFINEMENT ONLY

 Bayesian Correlated Phasing will be used

 RESOLUTION LIMITS IN ANGSTROMS:      3.000    20.000
 MINIMUM RATIO OF FDER TO RMS LACK-OF-CLOSURE FOR  INCLUSION IN REFINEMENT OR PHASING=      0.000
 MINIMUM NATIVE F:      0.000
 MINIMUM FIGURE OF MERIT FOR PHASED REFINEMENT:      0.000
 MINIMUM ALLOWED ISOTROPIC B:      0.000
 PARAMETER SHIFTS GREATER THAN     0.0000 TIMES SIGMA  WILL BE SCALED BY     0.5000
 MINIMUM RATIO OF FNAT/SIGMA OR FDER/SIGMA TO INCLUDE:      1.000

 NUMBER OF REFINEMENT CYCLES IS      2
 DERIVATIVES REFINED DURING THESE CYCLES ARE :  0  0
 TYPE OF OUTPUT SELECTED IS: +10 COLUMNS OF HENDRICKSON-LATTMAN COEFFICIENTS


 data COLUMNS FOR NATIVE F AND SIGMA:     1    2
 data COLUMNS FOR BEST AND MOST PROB PHASES AND FIGURE OF MERIT:     0    0    0
 OVERALL SCALE FACTOR FOR ALL data =     1.000
 SCALE FACTOR FOR NATIVE SIGMAS =     1.000


 DERIVATIVE INFORMATION FOR  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 :     0.922*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 :     0.893*EXP(     0.000*(SIN theta/LAMBDA)**2 )
 THEN SIGMAS WILL BE MULTIPLIED BY      1.000
 CARRYING OUT STANDARD REFINEMENT
 Total of            2 cycles will be done
 Derivs refined will be            0           0

 SUMMARY OF RESULTS ON FINAL CYCLE: 

 NUMBER OF REFLECTIONS READ =    1822
 NUMBER OF F .GT. FMIN      =    1821
 NUMBER OF F IN RES. LIMITS =    1821
 NUMBER OF F .GT. MIN <M>   =    1820
 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       25   40   67  102  116  111  177  281  373  529

 FIGURE OF MERIT WITH RESOLUTION
 DMIN:           TOTAL    9.91   6.56   5.22   4.46   3.96   3.60   3.32   3.09
 N:                1821    106    152    202    220    247    278    298    318
 MEAN FIG MERIT:   0.73   0.79   0.75   0.72   0.70   0.74   0.75   0.72   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:         87.1  137.4  123.6   83.0   87.6   65.3   58.1   44.0   35.7
 RMS RESIDUAL:     41.5   56.7   48.1   55.3   35.8   38.3   29.4   26.1   28.8
 RMS(FH)/RMS(E):   2.10   2.42   2.57   1.50   2.45   1.71   1.97   1.69   1.24
 CENTRIC R FACT:   0.38   0.38   0.27   0.42   0.38   0.39   0.40   0.42   0.56

 ACENTRIC REFLN:  1558.    73.   116.   171.   189.   211.   244.   265.   289.
 RMS DERIV FPH:   270.7  498.7  339.6  348.7  326.4  267.7  207.0  185.4  155.8
 RMS SIGMA FPH:    21.6   42.0   26.6   27.6   26.0   21.1   16.5   14.7   12.2
 RMS SIGMA FP:     27.8   50.6   33.9   35.9   34.0   27.6   21.3   19.0   15.9
 RMS HA F:         73.0  140.0  110.7   94.4   81.4   65.0   55.3   47.1   39.2
 RMS RESIDUAL:     43.6   84.5   55.5   50.8   51.5   38.1   34.8   29.8   32.2
 RMS(FH)/RMS(E):   1.68   1.66   1.99   1.86   1.58   1.71   1.59   1.58   1.22

 ANOM DIFFS:      1552.    70.   116.   170.   189.   211.   243.   264.   289.
 RMS OBS DIFF:     45.6   70.9   69.0   59.3   56.3   40.7   35.2   32.6   26.7
 RMS CALC DIFF:    10.7   20.3   14.7   14.2   12.3    9.8    8.4    7.2    6.1
 RMS RESIDUAL:     44.6   67.3   67.9   57.4   56.5   39.2   34.0   31.6   26.2
 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   28.4   28.5    0.0   11.5   18.1   14.2   22.6
 ANOMALOUS LOC:            0.0   42.3   21.4   22.4    0.0   10.0   12.6    9.4
 RMS FPH :               498.7  339.6  348.7  326.4  267.7  207.0  185.4  155.8
 RMS FH  :               140.0  110.7   94.4   81.4   65.0   55.3   47.1   39.2
 RMS SIGMA:               65.8   43.0   45.3   42.8   34.7   26.9   24.1   20.1







 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:         87.1  108.6  113.6   90.0   81.1   85.7   82.6   59.8   49.4
 RMS RESIDUAL:     43.1   65.2   53.5   55.1   41.3   35.2   22.3   20.3   27.8
 RMS(FH)/RMS(E):   2.02   1.66   2.12   1.63   1.96   2.44   3.71   2.94   1.78
 CENTRIC R FACT:   0.40   0.45   0.43   0.44   0.39   0.39   0.29   0.32   0.41

 ACENTRIC REFLN:  1556.    72.   116.   171.   189.   211.   244.   264.   289.
 RMS DERIV FPH:   275.3  490.3  346.3  361.2  330.9  277.4  210.4  190.5  156.9
 RMS SIGMA FPH:    21.9   38.6   27.2   28.8   26.5   22.0   16.5   15.3   12.6
 RMS SIGMA FP:     27.7   49.8   33.9   35.9   34.0   27.6   21.3   19.0   15.9
 RMS HA F:         81.8  118.5  105.5   98.3   84.6   83.2   72.0   67.8   63.2
 RMS RESIDUAL:     44.3   67.0   61.5   61.1   51.7   45.5   34.4   31.4   23.9
 RMS(FH)/RMS(E):   1.84   1.77   1.72   1.61   1.64   1.83   2.09   2.16   2.64

 ANOM DIFFS:      1546.    72.   115.   169.   188.   210.   244.   262.   286.
 RMS OBS DIFF:     44.8   77.1   67.3   53.1   55.1   40.2   33.8   33.1   26.7
 RMS CALC DIFF:    11.7   16.6   13.5   14.3   12.6   11.6   10.6   10.0    9.6
 RMS RESIDUAL:     43.4   75.8   65.7   51.3   53.4   38.6   32.2   32.8   24.8
 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   33.8   28.6    0.0    4.7    0.0    0.0   20.8
 ANOMALOUS LOC:            0.0   37.6    0.0   11.5    0.0    0.0   13.3    3.5
 RMS FPH :               490.3  346.3  361.2  330.9  277.4  210.4  190.5  156.9
 RMS FH  :               118.5  105.5   98.3   84.6   83.2   72.0   67.8   63.2
 RMS SIGMA:               63.0   43.5   46.0   43.1   35.2   27.0   24.4   20.3

 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:   18.7    0.0   28.4   28.5    0.0   11.5   18.1   14.2   22.6

 Correlation of errors with other derivs:
 DERIV 2:           0.36   0.32   0.59   0.22   0.52   0.11   0.46   0.28   0.46

 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:   35.4   73.3   48.3   30.7   39.4   20.9   30.7   24.4   35.3

 Correlation of errors with other derivs:
 DERIV 2:           0.20   0.24   0.11   0.27   0.22   0.21   0.22   0.12   0.19

 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:   17.4    0.0   33.8   28.6    0.0    4.7    0.0    0.0   20.8

 Correlation of errors with other derivs:
 DERIV 1:           0.36   0.32   0.59   0.22   0.52   0.11   0.46   0.28   0.46

 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:   37.0   29.8   60.7   55.8   39.2   39.9   29.2   27.1   16.7

 Correlation of errors with other derivs:
 DERIV 1:           0.20   0.24   0.11   0.27   0.22   0.21   0.22   0.12   0.19


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

                         SCALE FACTOR     OVERALL B
 CURRENT VALUES:          0.9219          0.0000



                    SITE  ATOM       OCCUP     X       Y       Z         B


 CURRENT VALUES:      1    Hg       0.6825  0.8773  0.3800  0.3627   51.5653

 CURRENT VALUES:      2    Hg       0.2868  0.6855  0.4449  0.3333   37.5006


 PARAMETER SHIFTS FOR DERIV  2 : deriv 2 also hg                                                                 

                         SCALE FACTOR     OVERALL B
 CURRENT VALUES:          0.8932          0.0000



                    SITE  ATOM       OCCUP     X       Y       Z         B


 CURRENT VALUES:      1    Hg       0.4526  0.1199  0.9988  0.3389   24.9799

 CURRENT VALUES:      2    Hg       0.3779  0.5154  0.1373  0.3650   19.0012



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


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


 ----------------------------------------------------------
 solution #           1 with overall quality =   14.74539    
 Derivative            1 with            2 sites.
 Overall scale =   0.9219381     and  overall b of   0.0000000E+00
  0.8773140      0.3799884      0.3627141      0.6824877       51.56528    
  0.6854920      0.4449183      0.3332733      0.2868002       37.50064    
 Derivative            2 with            2 sites.
 Overall scale =   0.8932256     and  overall b of   0.0000000E+00
  0.1198766      0.9988258      0.3388518      0.4525611       24.97993    
  0.5153986      0.1372682      0.3650386      0.3778928       19.00116    

