       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:           18
 Space group name from file name is: p21212    
 Rescaling standard dataset to put it on approximate absolute scale.  NRES = 
          80;  <F**2> expected =    39200.00    
 ;  <F**2> observed in lowest resolution shell =    321366.3    
   ... Scale factor =   0.1219792    
 
 --------------------------------------------------
 
  *** 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)
 set 1 with 2 se atoms, lambda 1                                                
  
 Reflections observed:

                    Possible  Found     % complete
 shell     dmin

    1     6.000       515       514      99.8
    2     4.500       682       682     100.0
    3     4.200       263       263     100.0
    4     3.975       257       257     100.0
    5     3.750       305       305     100.0
    6     3.600       267       267     100.0
    7     3.450       307       307     100.0
    8     3.300       354       354     100.0
    9     3.150       416       416     100.0
   10     3.000       511       511     100.0

 total               3877      3876     100.0
 
 
 Completeness of dataset            2  ( F >    2.000000     * sigma)
 set 2                                                                          
  
 Reflections observed:

                    Possible  Found     % complete
 shell     dmin

    1     6.000       515       513      99.6
    2     4.500       682       682     100.0
    3     4.200       263       263     100.0
    4     3.975       257       257     100.0
    5     3.750       305       304      99.7
    6     3.600       267       267     100.0
    7     3.450       307       307     100.0
    8     3.300       354       353      99.7
    9     3.150       416       416     100.0
   10     3.000       511       511     100.0

 total               3877      3873      99.9
 
 
 Completeness of dataset            3  ( F >    2.000000     * sigma)
 set 3                                                                          
  
 Reflections observed:

                    Possible  Found     % complete
 shell     dmin

    1     6.000       515       515     100.0
    2     4.500       682       682     100.0
    3     4.200       263       263     100.0
    4     3.975       257       255      99.2
    5     3.750       305       305     100.0
    6     3.600       267       267     100.0
    7     3.450       307       306      99.7
    8     3.300       354       354     100.0
    9     3.150       416       415      99.8
   10     3.000       511       507      99.2

 total               3877      3869      99.8
 
  ** R-factors for F-bar data dispersive  differences **
 
 
 Dispersive differences lambda            2 - lambda            1
  (Delta f-prime =    1.000000     )


 Differences by shell:

  shell   dmin    nobs      Fbar      R     scale    SIGNAL  NOISE   S/N

    1     6.000   507     127.461     0.029   1.000   2.51   4.04   0.62
    2     4.500   673     109.267     0.027   1.000   1.97   3.23   0.61
    3     4.200   261      96.513     0.027   1.000   1.48   2.83   0.52
    4     3.975   254      88.759     0.030   1.000   2.07   2.61   0.79
    5     3.750   302      83.100     0.029   1.000   1.80   2.45   0.74
    6     3.600   264      73.851     0.027   1.000   1.36   2.17   0.62
    7     3.450   305      69.570     0.030   1.000   1.63   2.04   0.80
    8     3.300   350      67.108     0.029   1.000   1.42   1.93   0.73
    9     3.150   409      62.089     0.029   1.001   1.48   1.84   0.81
   10     3.000   507      60.454     0.033   1.001   1.85   1.77   1.04

 Total:          3832      86.440     0.029   1.000   1.85   2.69   0.73

 Recommended resolution cut-off =    3.00

 
 
 Dispersive differences lambda            3 - lambda            1
  (Delta f-prime =    6.500000     )


 Differences by shell:

  shell   dmin    nobs      Fbar      R     scale    SIGNAL  NOISE   S/N

    1     6.000   514     130.887     0.060   1.000   8.72   4.26   2.05
    2     4.500   678     110.440     0.058   1.001   7.17   3.28   2.19
    3     4.200   263      97.256     0.056   1.001   6.01   2.83   2.12
    4     3.975   255      89.497     0.060   1.000   6.14   2.62   2.34
    5     3.750   304      83.434     0.062   1.000   5.91   2.43   2.43
    6     3.600   266      74.641     0.064   0.999   5.53   2.20   2.52
    7     3.450   306      70.115     0.069   0.999   5.55   2.04   2.71
    8     3.300   352      67.452     0.064   0.999   4.98   1.95   2.56
    9     3.150   414      62.941     0.067   1.000   4.99   1.86   2.68
   10     3.000   507      60.696     0.070   1.000   5.03   1.78   2.83

 Total:          3859      87.536     0.062   1.000   6.30   2.75   2.43

 Recommended resolution cut-off =    3.00

 
 
 Dispersive differences lambda            3 - lambda            2
  (Delta f-prime =    5.500000     )


 Differences by shell:

  shell   dmin    nobs      Fbar      R     scale    SIGNAL  NOISE   S/N

    1     6.000   511     129.463     0.044   0.999   5.70   4.20   1.36
    2     4.500   675     109.352     0.043   1.001   5.00   3.26   1.53
    3     4.200   262      97.006     0.043   1.001   4.47   2.81   1.59
    4     3.975   254      89.281     0.042   1.001   3.78   2.63   1.44
    5     3.750   304      83.834     0.046   1.000   4.10   2.45   1.67
    6     3.600   263      74.446     0.044   0.999   3.45   2.20   1.56
    7     3.450   305      69.755     0.051   0.999   3.86   2.03   1.90
    8     3.300   351      67.258     0.048   0.999   3.44   1.96   1.76
    9     3.150   414      62.912     0.050   0.999   3.46   1.85   1.87
   10     3.000   504      60.421     0.050   0.999   3.30   1.77   1.86

 Total:          3843      87.043     0.045   1.000   4.26   2.73   1.65

 Recommended resolution cut-off =    3.00

 
 
 Anomalous differences lambda            1 (f" =    3.500000    )


 Differences by shell:

  shell   dmin    nobs      Fbar      R     scale    SIGNAL  NOISE   S/N

    1     6.000   507     128.074     0.040   1.000   3.73   5.62   0.66
    2     4.500   671     109.310     0.043   1.000   4.06   4.50   0.90
    3     4.200   256      94.890     0.046   1.000   4.18   3.85   1.09
    4     3.975   252      88.204     0.045   1.000   3.50   3.62   0.97
    5     3.750   300      82.334     0.051   1.000   4.17   3.34   1.25
    6     3.600   262      73.365     0.048   1.000   3.42   3.00   1.14
    7     3.450   302      69.106     0.050   1.000   3.34   2.80   1.19
    8     3.300   349      67.710     0.049   1.000   3.31   2.73   1.21
    9     3.150   405      61.304     0.053   1.001   3.29   2.49   1.32
   10     3.000   505      60.537     0.054   1.001   3.33   2.50   1.33

 Total:          3809      86.275     0.046   1.000   3.66   3.73   1.08

 Recommended resolution cut-off =    3.00

 
 
 Anomalous differences lambda            2 (f" =    4.500000    )


 Differences by shell:

  shell   dmin    nobs      Fbar      R     scale    SIGNAL  NOISE   S/N

    1     6.000   504     125.581     0.053   1.000   6.95   5.39   1.29
    2     4.500   667     108.569     0.059   1.000   7.08   4.46   1.59
    3     4.200   256      95.907     0.066   1.000   7.11   3.90   1.82
    4     3.975   250      88.557     0.062   1.000   5.84   3.63   1.61
    5     3.750   298      82.531     0.071   1.000   6.79   3.35   2.03
    6     3.600   262      73.451     0.071   1.000   6.17   3.00   2.06
    7     3.450   301      68.999     0.074   1.000   6.04   2.80   2.15
    8     3.300   345      67.546     0.072   1.001   5.62   2.72   2.06
    9     3.150   407      61.927     0.079   1.001   5.69   2.52   2.26
   10     3.000   504      60.380     0.074   1.000   5.15   2.48   2.08

 Total:          3794      85.911     0.065   1.000   6.32   3.68   1.86

 Recommended resolution cut-off =    3.00

 
 
 Anomalous differences lambda            3 (f" =    3.000000    )


 Differences by shell:

  shell   dmin    nobs      Fbar      R     scale    SIGNAL  NOISE   S/N

    1     6.000   506     127.134     0.042   1.000   4.50   5.48   0.82
    2     4.500   667     107.878     0.046   1.000   4.72   4.43   1.06
    3     4.200   259      95.543     0.054   1.000   5.39   3.90   1.38
    4     3.975   252      88.229     0.051   1.000   4.69   3.63   1.29
    5     3.750   302      82.998     0.056   1.000   5.15   3.37   1.53
    6     3.600   263      73.649     0.056   1.000   4.50   2.99   1.51
    7     3.450   301      69.196     0.053   1.000   3.69   2.82   1.31
    8     3.300   348      67.138     0.057   1.000   3.94   2.72   1.45
    9     3.150   408      62.043     0.058   1.000   3.97   2.50   1.59
   10     3.000   500      59.528     0.057   1.000   3.61   2.45   1.48

 Total:          3806      85.909     0.051   1.000   4.41   3.69   1.30

 Recommended resolution cut-off =    3.00

 
 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

 6.00     0.67     0.60     0.72
 4.50     0.67     0.59     0.73
 4.20     0.71     0.66     0.81
 3.98     0.74     0.65     0.75
 3.75     0.75     0.69     0.79
 3.60     0.69     0.72     0.74
 3.45     0.75     0.72     0.75
 3.30     0.81     0.73     0.80
 3.15     0.75     0.69     0.79
 3.00     0.69     0.61     0.73

 ALL      0.71     0.64     0.75



 
 Final refined values of fprime and fdoubleprime

 Form factors at lambda =   0.9782
 f-prime =  -9.55
 f"      =   3.09


 Form factors at lambda =   0.9779
 f-prime =  -7.60
 f"      =   5.04


 Form factors at lambda =   0.8856
 f-prime =  -3.71
 f"      =   3.50

 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   0.440   0.160   0.380
    2   0.230   0.450   0.165
 
 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   0.4357242    
 
 
 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   0.1747773     +/-   9.7830631E-02
 For this map the correlation of r.m.s. density
 in neighboring boxes is   0.4662763    
 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     0.438     0.160     0.382      80.509
      2     0.229     0.451     0.167      80.220

 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   -0.875  -0.319   0.000   10358.4     12963.3          2
   2   -0.375   0.500  -0.764   11742.3     12963.3          2
   3    0.500   0.181  -0.764   11904.5     12963.3          2

 Cross-vectors for sites  2 and  1 (excluding origin; 1000 = 1 sigma):
  #      U        V      W      HEIGHT   PRED HEIGHT      SYMM#
   1   -0.208   0.292  -0.215   11320.1     6458.42          1
   2   -0.667  -0.611  -0.215   11185.6     6458.42          1
   3   -0.167   0.792  -0.549   11183.7     6458.42          1
   4    0.292  -0.111  -0.549   11777.6     6458.42          1

 Cross-vectors for sites  2 and  2 (excluding origin; 1000 = 1 sigma):
  #      U        V      W      HEIGHT   PRED HEIGHT      SYMM#
   1   -0.458  -0.903   0.000   11769.3     12870.6          2
   2    0.042   0.500  -0.333   10926.9     12870.6          2
   3    0.500  -0.403  -0.333   11002.0     12870.6          2

 Overall quality of this Patterson soln =  19673.2    
 Overall quality of the fit to patterson =  3.22608    
 Avg normalized peak height =  5931.70    
 
 
 Cross-validation fouriers calculated with all heavy atoms in 
 all derivs except the site being evaluated and any sites equivalent to it.
 
  Site    x       y       z       occ       B     -- PEAK  HEIGHT --
 
    1   0.440   0.159   0.380   0.623  26.593             20.23
    2   0.230   0.450   0.165   0.559  20.547             19.51

 Summary of scoring for this solution:
                           -- over many solutions--    -- this solution --
 Criteria                       MEAN          SD         VALUE        Z-SCORE
 Pattersons:                   4.99         1.96         9.89         2.50    
 Cross-validation Fourier:     20.3         10.2         33.1         1.26    
 NatFourier CCx100:            17.5         9.78         46.6         2.98    
 Mean figure of meritx100:    0.000E+00     8.17         80.3         9.83    
 Correction for Z-scores:                                            -4.91    

 Overall Z-score value:                                               11.7    

 
 ****** 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:  1.247 +/-  0.042
 Delta f-prime based on input f-prime values:  1.944
 New estimate of delta f-prime:  2.424 +/-  0.082
  with sign of:  1. and Z of   39.8


 Refining iso occupancies for iso diffs lambda  3 - lambda  1

 Results of refinement: 
 Ratio of occupancies to standard refinement:  1.051 +/-  0.017
 Delta f-prime based on input f-prime values:  5.838
 New estimate of delta f-prime:  6.136 +/-  0.100
  with sign of:  1. and Z of   55.7


 Refining iso occupancies for iso diffs lambda  3 - lambda  2

 Results of refinement: 
 Ratio of occupancies to standard refinement:  1.047 +/-  0.010
 Delta f-prime based on input f-prime values:  3.894
 New estimate of delta f-prime:  4.076 +/-  0.039
  with sign of:  1. and Z of   51.6


 Refining ano occupancies for ano diffs lambda  1


 Results of refinement: 
 Ratio of occupancies to standard refinement:  0.903 +/-  0.026
 f" value based on input values:  3.086
 New estimate of f":  2.787 +/-  0.081


 Refining ano occupancies for ano diffs lambda  2


 Results of refinement: 
 Ratio of occupancies to standard refinement:  0.879 +/-  0.032
 f" value based on input values:  5.037
 New estimate of f":  4.428 +/-  0.162


 Refining ano occupancies for ano diffs lambda  3


 Results of refinement: 
 Ratio of occupancies to standard refinement:  0.913 +/-  0.036
 f" value based on input values:  3.497
 New estimate of f":  3.194 +/-  0.127


 Fitting f-prime values.

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

    1         -9.545         -9.944          0.001
    2         -7.601         -7.664          0.001
    3         -3.707         -3.707          0.001

 Delta-fprime targets: 

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

        2   1                  2.424           2.280           39.82
        3   1                  6.136           6.237           55.67
        3   2                  4.076           3.957           51.55

 Residual for restraints:     0.12762E-01
 Residual for targets:      1.4546    



                    Final refined values of f-prime and f"

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

     1         -9.545         -9.944              3.086          2.787

     2         -7.601         -7.664              5.037          4.428

     3         -3.707         -3.707              3.497          3.194


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


 
 HEAVY:  Refine heavy atom parameters
 
 File title:                                                                                 
 CRYSTALLOGRAPHIC PARAMETERS

     A =  60.00     B =  60.00     C =  50.00     alpha =  90.00     beta =  90.00     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 MAD phasing will be used with wavelength            2
  as the reference wavelength.

 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  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       set 1 with 2 se atoms, lambda 1                     
 COLUMN  2 : SIGMA of F          set 1 with 2 se atoms, lambda 1                     
 COLUMN  3 : F from I_TO_F       set 1 with 2 se atoms, lambda 1                     
 COLUMN  4 : SIGMA of F          set 1 with 2 se atoms, lambda 1                     
 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 =    3877
 NUMBER OF F .GT. FMIN      =    3877
 NUMBER OF F IN RES. LIMITS =    3877
 NUMBER OF F .GT. MIN <M>   =    3853
 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        95    81    77    98    96    98   140   245   465  2478

 FIGURE OF MERIT WITH RESOLUTION
 DMIN:           TOTAL    9.91   6.56   5.22   4.46   3.96   3.60   3.32   3.09
 N:                3873    231    344    416    469    538    598    627    650
 MEAN FIG MERIT:   0.84   0.79   0.87   0.84   0.84   0.83   0.85   0.85   0.83

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

 LAMBDA:  1         1.2    0.9    1.3    1.1    1.2    1.3    1.4    1.4    1.2
 LAMBDA:  2         1.8    1.6    1.9    1.8    1.8    1.9    1.8    1.9    1.7
 LAMBDA:  3         1.3    1.1    1.4    1.3    1.4    1.4    1.4    1.4    1.3

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

 L1 VS L2:          0.7    0.6    0.7    0.7    0.7    0.8    0.8    0.9    0.8
 L1 VS L3:          1.7    1.5    1.8    1.7    1.6    1.7    1.8    1.9    1.8
 L2 VS L3:          1.2    1.1    1.2    1.1    1.0    1.2    1.3    1.4    1.2

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

 LAMBDA:  1         3.1    2.4    3.2    2.9    3.0    3.3    3.5    3.6    3.5
 LAMBDA:  2         5.0    4.0    5.1    4.6    4.6    5.2    5.5    5.6    5.7
 LAMBDA:  3         3.6    2.8    3.7    3.3    3.4    3.7    3.9    4.1    4.1

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

 L1 VS L2:          2.5    1.9    2.7    2.4    2.4    2.7    2.8    2.9    2.9
 L1 VS L3:          6.9    5.3    7.3    6.6    6.5    7.4    7.7    8.0    8.0
 L2 VS L3:          4.5    3.6    4.6    4.3    4.1    4.7    4.9    5.0    5.1

 RMS ANOMALOUS ERRORS [ CALC - OBS VALUE OF (F+ - F-)/2], IN % OF RMS F: 
 LAMBDA:  1         2.5    2.5    2.6    2.5    2.5    2.5    2.5    2.5    2.9
 LAMBDA:  2         2.8    2.5    2.6    2.6    2.5    2.7    3.0    3.0    3.4
 LAMBDA:  3         2.7    2.5    2.7    2.5    2.5    2.7    2.8    2.8    3.1

 RMS DISPERSIVE ERRORS [ CALC - OBS VALUE OF (F(i) - F(j))], IN % OF RMS F: 
 L1 VS L2:          3.4    3.3    3.6    3.5    3.3    3.5    3.5    3.4    3.6
 L1 VS L3:          4.0    3.6    4.1    3.8    4.0    4.3    4.4    4.3    4.6
 L2 VS L3:          3.8    3.4    3.9    3.8    4.0    3.8    3.9    3.7    4.1

 CORRELATED ANOMALOUS ERRORS BY WAVELENGTH (%):

 LAMBDA:  1         0.8    0.0    0.6    0.6    0.7    0.9    1.2    1.2    1.2
 LAMBDA:  2         1.4    0.0    1.0    1.0    1.2    1.4    1.9    2.0    1.9
 LAMBDA:  3         1.0    0.0    0.7    0.7    0.8    1.0    1.4    1.4    1.3

 RMS F BY WAVELENGTH:

 LAMBDA:  1       102.2  187.8  123.7  128.7  117.6   97.2   84.0   76.5   69.5
 LAMBDA:  2       100.4  172.6  125.0  124.5  117.9   96.6   83.6   76.7   69.0
 LAMBDA:  3       101.6  180.4  123.8  127.6  117.1   98.3   84.5   77.1   69.6


 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       0.6228  0.4397  0.1592  0.3797   26.5931

 CURRENT VALUES:      2    Se       0.5595  0.2302  0.4500  0.1646   20.5466
 
 
 
 *************************************************************
 *************************************************************
 
 
 *** Summary of solutions and their relationships
  to each other and to check solution ***
 
 
 ----------------------------------------------------------
 solution #           1 with overall quality =   11.65853    
 Derivative            2 with            2 sites.
 Overall scale =    1.000000     and  overall b of   0.0000000E+00
  0.4396675      0.1591687      0.3797419      0.6228084       26.59306    
  0.2301725      0.4499886      0.1645872      0.5594617       20.54664    
 Best match of solution 1 -> solution 2:

 -------- solution 1 --------    -------------solution 2 ------
 site     x        y        z    site     x        y        z     DIST (A)
 Derivative  2
  1    0.440    0.159    0.380    1    0.440    0.160    0.380    0.06
  2    0.230    0.450    0.165    2    0.230    0.450    0.165    0.02
 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
 
 
