       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 = 
         100;  <F**2> expected =    98000.00    
 ;  <F**2> observed in lowest resolution shell =    107053.9    
   ... Scale factor =   0.9154266    
 
 --------------------------------------------------
 
  *** Analysis of this scaled MAD data set *** 
 
  Fbar,sigma,Delano,sigma for            3 wavelengths written to:
 mad_fbar.scl                                                                   
  
 
  F+,sigma,F-,sigma for            3 wavelengths written to:
 mad_fpfm.scl                                                                   
  
 
  ** Completeness of Fbar data at each wavelength: ** 
 
 
 
 Completeness of dataset            1  ( F >    2.000000     * sigma)
 Wavelength #  1         ! a label for this wavelength                          
  
 Reflections observed:

                    Possible  Found     % complete
 shell     dmin

    1     5.200       364       360      98.9
    2     3.900       486       484      99.6
    3     3.640       189       188      99.5
    4     3.445       173       172      99.4
    5     3.250       237       237     100.0
    6     3.120       184       183      99.5
    7     2.990       217       216      99.5
    8     2.860       256       252      98.4
    9     2.730       312       308      98.7
   10     2.600       362       267      73.8

 total               2780      2667      95.9
 
 
 Completeness of dataset            2  ( F >    2.000000     * sigma)
 set 2                                                                          
  
 Reflections observed:

                    Possible  Found     % complete
 shell     dmin

    1     5.200       364       357      98.1
    2     3.900       486       482      99.2
    3     3.640       189       188      99.5
    4     3.445       173       172      99.4
    5     3.250       237       237     100.0
    6     3.120       184       183      99.5
    7     2.990       217       210      96.8
    8     2.860       256       248      96.9
    9     2.730       312       288      92.3
   10     2.600       362       228      63.0

 total               2780      2593      93.3
 
 
 Completeness of dataset            3  ( F >    2.000000     * sigma)
 set 3                                                                          
  
 Reflections observed:

                    Possible  Found     % complete
 shell     dmin

    1     5.200       364       355      97.5
    2     3.900       486       481      99.0
    3     3.640       189       188      99.5
    4     3.445       173       170      98.3
    5     3.250       237       237     100.0
    6     3.120       184       183      99.5
    7     2.990       217       211      97.2
    8     2.860       256       247      96.5
    9     2.730       312       286      91.7
   10     2.600       362       225      62.2

 total               2780      2583      92.9
 
  ** R-factors for F-bar data dispersive  differences **
 
 
 Dispersive differences lambda            2 - lambda            1
  (Delta f-prime =    6.900000     )


 Differences by shell:

  shell   dmin    nobs      Fbar      R     scale    SIGNAL  NOISE   S/N

    1     5.200   354     250.942     0.037   0.999  11.11   3.71   2.99
    2     3.900   478     289.457     0.021   1.000   6.65   3.64   1.83
    3     3.640   187     256.102     0.018   1.000   4.45   4.06   1.09
    4     3.445   172     212.003     0.022   1.000   4.13   4.01   1.03
    5     3.250   235     205.110     0.021   1.001   3.28   3.95   0.83
    6     3.120   181     188.282     0.025   1.000   4.81   3.68   1.31
    7     2.990   210     160.289     0.027   1.000   3.72   4.19   0.89
    8     2.860   247     144.716     0.028   1.000   3.20   3.87   0.83
    9     2.730   287     127.563     0.035   1.000   3.22   4.59   0.70
   10     2.600   226     117.942     0.038   1.000   2.87   4.74   0.60

 Total:          2577     204.307     0.026   1.000   5.86   4.02   1.35

 Recommended resolution cut-off =    2.60

 
 
 Dispersive differences lambda            3 - lambda            1
  (Delta f-prime =    8.250000     )


 Differences by shell:

  shell   dmin    nobs      Fbar      R     scale    SIGNAL  NOISE   S/N

    1     5.200   351     251.318     0.039   0.999  11.67   3.72   3.14
    2     3.900   477     289.167     0.023   1.000   7.45   3.56   2.09
    3     3.640   187     255.563     0.021   1.000   5.46   4.03   1.35
    4     3.445   169     212.786     0.023   1.000   4.55   3.93   1.16
    5     3.250   236     204.312     0.021   1.000   3.94   3.80   1.04
    6     3.120   183     188.159     0.029   1.000   5.92   3.64   1.63
    7     2.990   210     157.922     0.031   1.000   4.42   4.07   1.08
    8     2.860   245     145.437     0.031   0.999   4.27   3.63   1.18
    9     2.730   285     127.753     0.036   0.999   3.18   4.62   0.69
   10     2.600   223     118.724     0.036   0.999   3.12   4.26   0.73

 Total:          2566     204.298     0.028   1.000   6.46   3.91   1.55

 Recommended resolution cut-off =    2.60

 
 
 Dispersive differences lambda            3 - lambda            2
  (Delta f-prime =    1.350000     )


 Differences by shell:

  shell   dmin    nobs      Fbar      R     scale    SIGNAL  NOISE   S/N

    1     5.200   353     254.105     0.010   1.000   1.76   2.79   0.63
    2     3.900   471     287.761     0.008   1.000   1.17   2.64   0.44
    3     3.640   183     253.209     0.009   1.000   0.56   2.88   0.19
    4     3.445   166     213.714     0.011   1.000   1.16   2.87   0.40
    5     3.250   234     205.156     0.011   1.000   0.00   2.94   0.00
    6     3.120   181     189.144     0.012   1.000   1.51   2.71   0.56
    7     2.990   204     160.416     0.017   1.000   1.97   3.02   0.65
    8     2.860   243     144.815     0.017   1.000   1.53   2.86   0.53
    9     2.730   280     128.379     0.024   1.000   1.78   3.49   0.51
   10     2.600   219     119.366     0.023   1.000   0.00   3.57   0.00

 Total:          2534     204.930     0.012   1.000   1.31   2.97   0.41

 Recommended resolution cut-off =    2.70

 
 
 Anomalous differences lambda            1 (f" =    3.400000    )


 Differences by shell:

  shell   dmin    nobs      Fbar      R     scale    SIGNAL  NOISE   S/N

    1     5.200   356     249.564     0.021   1.000   5.88   4.56   1.29
    2     3.900   476     286.571     0.016   1.000   4.25   4.24   1.00
    3     3.640   184     257.080     0.016   1.000   2.07   4.83   0.43
    4     3.445   172     212.105     0.021   1.000   3.34   4.71   0.71
    5     3.250   235     206.113     0.017   1.000   1.85   4.24   0.44
    6     3.120   181     187.393     0.022   0.999   3.58   3.98   0.90
    7     2.990   210     154.755     0.026   0.999   2.18   4.73   0.46
    8     2.860   250     142.203     0.030   0.999   3.39   4.38   0.77
    9     2.730   301     125.384     0.033   0.999   0.65   5.34   0.12
   10     2.600   256     116.331     0.037   1.000   0.00   5.69   0.00

 Total:          2621     201.054     0.022   1.000   3.42   4.68   0.66

 Recommended resolution cut-off =    2.67

 
 
 Anomalous differences lambda            2 (f" =    4.800000    )


 Differences by shell:

  shell   dmin    nobs      Fbar      R     scale    SIGNAL  NOISE   S/N

    1     5.200   356     252.092     0.042   0.999  13.73   5.54   2.48
    2     3.900   476     288.243     0.030   1.000   9.81   5.46   1.80
    3     3.640   184     255.311     0.027   1.000   6.91   5.76   1.20
    4     3.445   167     212.633     0.032   1.000   6.32   5.87   1.08
    5     3.250   232     204.723     0.031   1.000   6.37   5.53   1.15
    6     3.120   177     188.935     0.032   1.000   5.71   5.27   1.08
    7     2.990   203     157.896     0.037   0.999   3.97   6.24   0.64
    8     2.860   244     143.039     0.040   0.999   4.35   6.08   0.71
    9     2.730   283     127.987     0.048   0.999   3.07   7.11   0.43
   10     2.600   220     120.005     0.049   1.000   0.00   7.16   0.00

 Total:          2542     204.543     0.035   1.000   7.79   6.00   1.19

 Recommended resolution cut-off =    2.60

 
 
 Anomalous differences lambda            3 (f" =    2.860000    )


 Differences by shell:

  shell   dmin    nobs      Fbar      R     scale    SIGNAL  NOISE   S/N

    1     5.200   351     253.903     0.014   1.000   1.53   4.54   0.34
    2     3.900   474     287.675     0.012   1.000   1.25   4.33   0.29
    3     3.640   184     253.021     0.014   1.000   0.00   4.88   0.00
    4     3.445   168     210.804     0.017   0.999   0.00   4.93   0.00
    5     3.250   228     204.896     0.015   0.999   0.00   4.42   0.00
    6     3.120   178     191.187     0.017   1.000   0.00   4.24   0.00
    7     2.990   205     158.406     0.024   0.999   0.00   4.98   0.00
    8     2.860   242     143.975     0.026   0.999   0.97   4.67   0.21
    9     2.730   277     127.395     0.030   1.000   0.00   5.80   0.00
   10     2.600   220     119.955     0.035   1.000   0.00   5.53   0.00

 Total:          2527     204.666     0.017   1.000   0.00   4.82   0.12

 Recommended resolution cut-off =    3.90

 
 ANALYZE_MAD:  Run MADMRG and MADBST on MAD data to get ready for SOLVE
 

Correlation of anomalous differences at different wavelengths.
(You should probably cut your data off at the resolution where 
 this drops below about 0.3. A good dataset has correlation
 between peak and remote of at least 0.7 overall. Data with
 correlations below about 0.5 probably are not contributing much.)

           CORRELATION FOR
           WAVELENGTH PAIRS 
 DMIN    1 VS 2   1 VS 3   2 VS 3

 5.20     0.90     0.72     0.80
 3.90     0.76     0.54     0.69
 3.64     0.69     0.44     0.69
 3.44     0.65     0.44     0.52
 3.25     0.59     0.27     0.50
 3.12     0.57     0.34     0.47
 2.99     0.58     0.18     0.39
 2.86     0.42     0.30     0.46
 2.73     0.33     0.17     0.31
 2.60     0.19     0.09     0.32

 ALL      0.66     0.40     0.56



 
 Final refined values of fprime and fdoubleprime

 Form factors at lambda =   0.9000
 f-prime =  -0.88
 f"      =   3.80


 Form factors at lambda =   0.9794
 f-prime =  -7.53
 f"      =   6.42


 Form factors at lambda =   0.9797
 f-prime =  -8.03
 f"      =   1.93

 Fa Patterson from MADBST to be written to:
 patterson.patt                                                                 
  
 
 Script file suitable for running SOLVE written to:
 solve_mad.script
 
 Datafile for SOLVE with MADMRG-compressed dataset
  ("Fnat",sig,"Fder",sig,"Delano",sig,iso diffs, ano diffs,
  <Fhcos>, <Fhsin> from MADBST) is:
 solve.data                                                                     
  
 
  ****   SOLVE:  Solutions to MIR or SIR datasets  ******

 Derivatives considered:              3  (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)


 Solutions obtained will be compared to input solution (ICHECKSOLVE)
 Correlated phasing used (CORRELPHASE)
 Patterson map for derivative            2 will be read directly from:
 patterson.patt                                                                 
  
 For derivative            2 the heavy atom
  structure factor components parallel to and 
 perpendicular to the native structure factor will be read from columns
           9 and           10
 
 Datafile with           10 columns of data:
 Title:MADMRG output (cols 1 to  8) and  MADBST fh cos,sin theta (c
 Data: madmrg: MOCK FNAT                                           
 Data: madmrg: MOCK sig FNAT                                       
 Data: madmrg: MOCK FDER                                           
 Data: madmrg: MOCK sig FDER                                       
 Data: madmrg: MOCK DEL ANO                                        
 Data: madmrg: MOCK sig DEL ANO                                    
 Data: madmrg: Del iso for Patterson                               
 Data: madmrg: Sigma of del iso for Patterson                      
 Data: <Fa cos theta> = Fa component along Fo weighted by fom      
 Data: <Fa sin theta> = weighted Fa component perpendicular to Fo  
 
 Fnat,sigma taken from columns           1           2
 Fder,sig,Delano,sig deriv            2 from cols:            3           4
           5           6
 
 Check solution to be compared to all solutions found:
 
 Derivative            1:
  Site    X       Y      Z
 
 Derivative            2:
  Site    X       Y      Z
    1   0.481   0.497   0.094
    2   0.973   0.788   0.945
 
 Derivative            3:
  Site    X       Y      Z
 
 **********************************************************
 
 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   0.2885469    
 
 
 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   0.2839569     +/-   6.5725319E-02
 For this map the correlation of r.m.s. density
 in neighboring boxes is   0.3143236    
 The correlation coefficient is used here in scoring.
 
 
 ******  Analysis of derivative solutions with the difference Patterson ******
   and with cross-validation difference Fouriers
 
 
  -----------------------------------------------
       Derivative #           2
 


 List of sites analyzed for compatibility with difference Patterson

   PEAK         X         Y         Z     OPTIMIZED
                                             RELATIVE OCCUPANCY
      1     0.979     0.000     0.097      85.180
      2     0.526     0.278     0.056      37.773

 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   -1.958   0.000  -0.194   14171.5     14511.1          2

 Cross-vectors for sites  2 and  1 (excluding origin; 1000 = 1 sigma):
  #      U        V      W      HEIGHT   PRED HEIGHT      SYMM#
   1   -0.453   0.278  -0.042   4122.33     3217.46          1
   2   -1.505   0.278  -0.153   5392.65     3217.46          1

 Cross-vectors for sites  2 and  2 (excluding origin; 1000 = 1 sigma):
  #      U        V      W      HEIGHT   PRED HEIGHT      SYMM#
   1   -1.052   0.000  -0.111   1118.77     2853.55          2

 Overall quality of this Patterson soln =  7201.23    
 Overall quality of the fit to patterson =  1.31720    
 Avg normalized peak height =  3220.49    
 
 
 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   0.981  -0.003   0.094   0.707  58.139              4.32
    2   0.528   0.282   0.057   0.445  60.000              4.11

 Summary of scoring for this solution:
                           -- over many solutions--    -- this solution --
 Criteria                       MEAN          SD         VALUE        Z-SCORE
 Pattersons:                   2.34         1.93         5.37         1.57    
 Cross-validation Fourier:     5.33         1.71         7.02        0.987    
 NatFourier CCx100:            28.4         6.57         31.4        0.462    
 Mean figure of meritx100:    0.000E+00     12.9         57.9         4.50    
 Correction for Z-scores:                                            -2.05    

 Overall Z-score value:                                               5.47    

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

 *** Re-estimation of scattering factors by  refinement of occupancies using ***
 dispersive and anomalous differences. 



 Estimation of scattering factors  at each wavelength
 by refinement of occupancies relative to those found from the 
 initial refinement carried out with data  from MADMRG.

 Refining iso occupancies for iso diffs lambda  2 - lambda  1

 Results of refinement: 
 Ratio of occupancies to standard refinement:  0.974 +/-  0.210
 Delta f-prime based on input f-prime values:  6.656
 New estimate of delta f-prime:  6.481 +/-  1.399
  with sign of: -1. and Z of   32.5


 Refining iso occupancies for iso diffs lambda  3 - lambda  1

 Results of refinement: 
 Ratio of occupancies to standard refinement:  1.031 +/-  0.207
 Delta f-prime based on input f-prime values:  7.149
 New estimate of delta f-prime:  7.369 +/-  1.483
  with sign of: -1. and Z of   33.0


 Refining iso occupancies for iso diffs lambda  3 - lambda  2

 Results of refinement: 
 Ratio of occupancies to standard refinement:  3.810 +/-  1.761
 Delta f-prime based on input f-prime values:  0.493
 New estimate of delta f-prime:  1.877 +/-  0.868
  with sign of: -1. and Z of    9.1


 Refining ano occupancies for ano diffs lambda  1


 Results of refinement: 
 Ratio of occupancies to standard refinement:  0.634 +/-  0.309
 f" value based on input values:  3.801
 New estimate of f":  2.410 +/-  1.174


 Refining ano occupancies for ano diffs lambda  2


 Results of refinement: 
 Ratio of occupancies to standard refinement:  0.785 +/-  0.366
 f" value based on input values:  6.422
 New estimate of f":  5.039 +/-  2.349


 Refining ano occupancies for ano diffs lambda  3


 Results of refinement: 
 Ratio of occupancies to standard refinement:  0.766 +/-  0.396
 f" value based on input values:  1.929
 New estimate of f":  1.477 +/-  0.763


 Fitting f-prime values.

 Restraints:  
 Lambda   Target f-prime     final f-prime   weight

    1         -0.878         -0.878          0.001
    2         -7.533         -7.183          0.001
    3         -8.026         -8.427          0.001

 Delta-fprime targets: 

 Lambda i    j        target delta-fprime   final delta-fprime   wgt

        1   2                  6.481           6.306           32.50
        1   3                  7.369           7.549           33.00
        2   3                  1.877           1.243            9.14

 Residual for restraints:     0.16823E-01
 Residual for targets:      2.3960    



                    Final refined values of f-prime and f"

    Wavelength  ------- f-prime --------       --------f"--------------
        last refinement       Refined     last refinement       Refined   

     1         -0.878         -0.878              3.801          2.410

     2         -7.533         -7.183              6.422          5.039

     3         -8.026         -8.427              1.929          1.477


 *** Done with re-estimation of scattering factors ***


 
 HEAVY:  Refine heavy atom parameters
 
 File title:                                                                                 
 CRYSTALLOGRAPHIC PARAMETERS

     A =  76.08     B =  27.97     C =  42.36     alpha =  90.00     beta = 103.20     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 MAD phasing will be used with wavelength            2
  as the reference wavelength.

 RESOLUTION LIMITS IN ANGSTROMS:      2.603    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  12 COLUMNS IS: 
 mad_fpfm.scl                                                                    
 COLUMN  0 : mad_fpfm.scl Fnat,sig,(F+,sig,F-,sig)n                                  
 COLUMN  1 : F from I_TO_F       Wavelength #  1         ! a label for this wavelengt
 COLUMN  2 : SIGMA of F          Wavelength #  1         ! a label for this wavelengt
 COLUMN  3 : F from I_TO_F       Wavelength #  1         ! a label for this wavelengt
 COLUMN  4 : SIGMA of F          Wavelength #  1         ! a label for this wavelengt
 COLUMN  5 : F from I_TO_F       set 2                                               
 COLUMN  6 : SIGMA of F          set 2                                               
 COLUMN  7 : F from I_TO_F       set 2                                               
 COLUMN  8 : SIGMA of F          set 2                                               
 COLUMN  9 : F from I_TO_F       set 3                                               
 COLUMN 10 : SIGMA of F          set 3                                               
 COLUMN 11 : F from I_TO_F       set 3                                               
 COLUMN 12 : SIGMA of F          set 3                                               


 DERIVATIVE INFORMATION FOR  3 COMPOUNDS


 COMPOUND 1     TEST REFINEMENT LAMBDA 3  (ANO ONLY)                                            
 COLUMNS FOR F+, SIGMA, F-, SIGMA     1    2    3    4
 THIS DERIVATIVE WILL NOT BE USED IN PHASING
 ANOMALOUS DIFFERENCES WILL BE USED IN PHASING FOR THIS DERIVATIVE
 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 :     1.000*EXP(     0.000*(SIN theta/LAMBDA)**2 )
 THEN SIGMAS WILL BE MULTIPLIED BY      1.000
 NO PARAMETERS REFINED FOR ATOM LAM1 WITH ZERO OCCUPANCY

 COMPOUND 2     set 2                                                                           
 COLUMNS FOR F+, SIGMA, F-, SIGMA     5    6    7    8
 THIS DERIVATIVE WILL BE USED IN PHASING
 ANOMALOUS DIFFERENCES WILL BE USED IN PHASING FOR THIS DERIVATIVE
 AFTER OVERALL SCALING OBSERVED STRUCTURE FACTORS AND SIGMAS WILL BE
 DIVIDED BY :     1.000*EXP(     0.000*(SIN theta/LAMBDA)**2 )
 THEN SIGMAS WILL BE MULTIPLIED BY      1.000

 COMPOUND 3     set 3                                                                           
 COLUMNS FOR F+, SIGMA, F-, SIGMA     9   10   11   12
 THIS DERIVATIVE WILL NOT BE USED IN PHASING
 ANOMALOUS DIFFERENCES WILL BE USED IN PHASING FOR THIS DERIVATIVE
 AFTER OVERALL SCALING OBSERVED STRUCTURE FACTORS AND SIGMAS WILL BE
 DIVIDED BY :     1.000*EXP(     0.000*(SIN theta/LAMBDA)**2 )
 THEN SIGMAS WILL BE MULTIPLIED BY      1.000
 NO PARAMETERS REFINED FOR ATOM LAM3 WITH ZERO OCCUPANCY
 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 =    2668
 NUMBER OF F .GT. FMIN      =    2668
 NUMBER OF F IN RES. LIMITS =    2668
 NUMBER OF F .GT. MIN <M>   =    2635
 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       354   341   325   293   235   203   233   223   267   193

 FIGURE OF MERIT WITH RESOLUTION
 DMIN:           TOTAL    8.82   5.76   4.56   3.89   3.45   3.13   2.88   2.69
 N:                2667    153    233    299    338    389    417    449    389
 MEAN FIG MERIT:   0.45   0.68   0.67   0.62   0.56   0.51   0.34   0.30   0.22

 RMS ANOMALOUS FH/E  [f" PART OF FH / RMS ANO ERROR]:

 LAMBDA:  1         0.5    0.8    0.8    0.6    0.6    0.5    0.3    0.2    0.1
 LAMBDA:  2         0.7    0.9    0.9    0.7    0.7    0.6    0.4    0.4    0.3
 LAMBDA:  3         0.3    0.6    0.7    0.5    0.3    0.3    0.2    0.1    0.1

 RMS DISPERSIVE FH/E  [Delta-f-prime PART OF FH / RMS DISPERSIVE ERROR]:

 L1 VS L2:          0.8    1.1    1.2    0.9    0.8    0.7    0.5    0.4    0.3
 L1 VS L3:          0.9    1.3    1.4    1.0    1.0    0.8    0.5    0.4    0.3
 L2 VS L3:          0.2    0.4    0.5    0.4    0.3    0.2    0.1    0.1    0.1

 RMS ANOMALOUS FH  [f" PART OF FH] AS % of F:

 LAMBDA:  1         0.9    1.3    1.4    0.8    0.7    0.7    0.6    0.6    0.6
 LAMBDA:  2         1.9    2.8    3.0    1.6    1.6    1.4    1.3    1.3    1.2
 LAMBDA:  3         0.5    0.8    0.9    0.5    0.5    0.4    0.4    0.4    0.4

 RMS DISPERSIVE FH  [Delta-f-prime PART OF FH] AS % of F:

 L1 VS L2:          2.3    3.4    3.7    2.1    2.0    1.7    1.7    1.7    1.5
 L1 VS L3:          2.8    4.1    4.4    2.5    2.4    2.1    2.0    2.0    1.8
 L2 VS L3:          0.5    0.7    0.7    0.4    0.4    0.3    0.3    0.3    0.3

 RMS ANOMALOUS ERRORS [ CALC - OBS VALUE OF (F+ - F-)/2], IN % OF RMS F: 
 LAMBDA:  1         1.9    1.6    1.7    1.3    1.2    1.5    2.1    2.9    4.3
 LAMBDA:  2         2.8    3.0    3.3    2.2    2.1    2.4    3.0    3.7    4.1
 LAMBDA:  3         1.7    1.3    1.3    1.0    1.4    1.6    2.0    2.9    3.9

 RMS DISPERSIVE ERRORS [ CALC - OBS VALUE OF (F(i) - F(j))], IN % OF RMS F: 
 L1 VS L2:          3.0    3.2    3.1    2.2    2.3    2.4    3.6    4.4    5.9
 L1 VS L3:          3.2    3.1    3.1    2.4    2.5    2.6    3.8    4.7    5.8
 L2 VS L3:          1.9    1.6    1.4    1.2    1.4    1.7    2.4    3.2    4.7

 CORRELATED ANOMALOUS ERRORS BY WAVELENGTH (%):

 LAMBDA:  1         1.3    1.4    1.4    1.1    1.0    1.0    1.6    1.7    1.6
 LAMBDA:  2         2.6    3.0    3.0    2.2    2.2    2.0    3.3    3.5    3.2
 LAMBDA:  3         0.8    0.9    0.9    0.6    0.6    0.6    1.0    1.0    0.9

 RMS F BY WAVELENGTH:

 LAMBDA:  1       239.6  328.2  275.8  344.0  299.6  245.4  198.5  153.9  132.5
 LAMBDA:  2       241.4  328.1  276.3  347.8  294.0  245.1  199.3  153.2  135.0
 LAMBDA:  3       242.4  329.6  277.0  348.2  298.2  246.4  199.4  151.9  135.6


 PARAMETER SHIFTS FOR DERIV  2 : set 2                                                                           

                         SCALE FACTOR     OVERALL B
 CURRENT VALUES:          1.0000          0.0000



                    SITE  ATOM       OCCUP     X       Y       Z         B


 CURRENT VALUES:      1    Se       0.7066  0.9809  -.0028  0.0940   58.1394

 CURRENT VALUES:      2    Se       0.4452  0.5277  0.2822  0.0568   60.0000
 
 
 
 *************************************************************
 *************************************************************
 
 
 *** Summary of solutions and their relationships
  to each other and to check solution ***
 
 
 ----------------------------------------------------------
 solution #           1 with overall quality =   5.469193    
 Derivative            2 with            2 sites.
 Overall scale =    1.000000     and  overall b of   0.0000000E+00
  0.9809163     -2.7830899E-03  9.3961060E-02  0.7066433       58.13942    
  0.5276767      0.2822346      5.6790709E-02  0.4452418       60.00000    
 Best match of solution 1 -> solution 2:

 -------- solution 1 --------    -------------solution 2 ------
 site     x        y        z    site     x        y        z     DIST (A)
 Derivative  2
  1    0.981   -0.003    0.094    1    0.481    0.497    0.094    0.03
  2    0.528    0.282    0.057    2    0.527    0.288    0.055    0.17
 Comparison of this solution with check solution:
 Number of sites in this solution matching check=           2
 ... and number not matching =            0
 by derivative, this is...
 Deriv		nsame		ndifferent
           1           0           0
           2           2           0
           3           0           0
 All sites in this solution are contained in check soln
 
 
