       The date today is 21-jun-02.  Your license expires on 15-jul-07.

 ------------------------  COPYRIGHT NOTICE  ---------------------------------
                   Los Alamos National Laboratory
 This program was prepared by the Regents of the University of California at
 Los Alamos National Laboratory (the University) under  Contract No. 
 W-7405-ENG-36 with the U.S. Department of Energy (DOE).  The University has 
 certain rights in the program pursuant to the contract and the program should
 not be copied or distributed outside your organization.  All rights in the 
 program are reserved by the DOE and the University.  Neither the U.S. 
 Government nor the University makes any warranty, express or implied, or 
 assumes any liability or responsibility for the use of this software.

        *******************************************************
        *                  --- SOLVE ---                      *
        *                                                     *
        *    Automated structure solution for MAD and MIR     *
        *                                                     *
        *  Please type "solvehelp" for on-line help   *
        *      or see "http://solve.lanl.gov"         *
        *******************************************************

               (version 2.03 of 19-Jun-2002 / Size =  6)
   Tom Terwilliger, Los Alamos National Laboratory, "terwilliger@LANL.gov"

 Space group number is:            5
 Space group name from file name is: c2        
 Rescaling standard dataset to put it on approximate absolute scale.  NRES = 
         200;  <F**2> expected =    196000.0    
 ;  <F**2> observed in lowest resolution shell =    489888.7    
   ... Scale factor =   0.4000909    
 
 --------------------------------------------------
 
  *** Analysis of this scaled MAD data set *** 
 
  Fbar,sigma,Delano,sigma for            1 wavelengths written to:
 mad_fbar.scl                                                                   
  
 
  F+,sigma,F-,sigma for            1 wavelengths written to:
 mad_fpfm.scl                                                                   
  
 
  ** Completeness of Fbar data at each wavelength: ** 
 
 
 
 Completeness of dataset            1  ( F >    2.000000     * sigma)
 SAD data for Pt                                                                
  
 Reflections observed:

                    Possible  Found     % complete
 shell     dmin

    1     6.000       239       235      98.3
    2     4.500       317       316      99.7
    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       142      99.3
    8     3.300       172       171      99.4
    9     3.150       190       190     100.0
   10     3.000       254       254     100.0

 total               1822      1814      99.6
 
  ** R-factors for F-bar data dispersive  differences **
 
 
 Anomalous differences lambda            1 (f" =    5.000000    )


 Differences by shell:

  shell   dmin    nobs      Fbar      R     scale    SIGNAL  NOISE   S/N

    1     6.000   235     307.723     0.079   0.998  27.95  13.15   2.12
    2     4.500   314     301.757     0.073   1.006  25.55  11.90   2.15
    3     4.200   119     289.587     0.074   1.001  24.06  11.72   2.05
    4     3.975   120     251.310     0.080   0.998  23.63  10.09   2.34
    5     3.750   155     249.326     0.079   0.998  23.60  10.05   2.35
    6     3.600   111     225.144     0.088   0.999  23.09   9.07   2.55
    7     3.450   142     192.693     0.101   0.999  23.11   7.75   2.98
    8     3.300   171     190.208     0.089   1.000  19.86   7.93   2.50
    9     3.150   189     186.415     0.084   1.000  18.16   7.33   2.48
   10     3.000   253     177.772     0.083   1.001  17.31   7.09   2.44

 Total:          1809     240.695     0.081   1.000  22.93   9.99   2.37

 Recommended resolution cut-off =    3.00


 SAD analysis: defining pseudo-native based on Fbar for the SAD data 
 and pseudo-derivative  based on Fbar and del anom for the SAD data 

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

 Derivatives considered:              1  (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:                4  (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)




  Sites per derivative vary with derivative.
 Derivative   Max sites
      1             2

 
 Solutions obtained will be compared to input solution (ICHECKSOLVE)
 Correlated phasing used (CORRELPHASE)
 Standard difference fouriers will be calculated for derivative            1
 
 Datafile with            4 columns of data:
 Title:mad_fbar.scl Fnat,sig,(fbar,sig,delano,sig)n                
 Data: Fbar                SAD data for Pt                         
 Data: Sig of Fbar         SAD data for Pt                         
 Data: Del Ano (F+ - F-)   SAD data for Pt                         
 Data: sig of Del Ano      SAD data for Pt                         
 
 Fnat,sigma taken from columns           1           2
 Fder,sig,Delano,sig deriv            1 from cols:            1           2
           3           4
 
 Check solution to be compared to all solutions found:
 
 Derivative            1:
  Site    X       Y      Z
    1   0.140   0.360   0.280
    2   0.440   0.160   0.380
 
 **********************************************************
 
 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   0.2270485    
 
 
 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   3.6562044E-02 +/-   2.8124178E-02
 For this map the correlation of r.m.s. density
 in neighboring boxes is   0.1061143    
 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     0.141     0.361     0.281      76.852
      2     0.438     0.167     0.385      69.490

 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   -0.281   0.000  -0.562   10585.2     11812.4          2

 Cross-vectors for sites  2 and  1 (excluding origin; 1000 = 1 sigma):
  #      U        V      W      HEIGHT   PRED HEIGHT      SYMM#
   1    0.297  -0.194   0.104   8194.66     5340.45          1
   2   -0.578  -0.194  -0.667   7864.46     5340.45          1

 Cross-vectors for sites  2 and  2 (excluding origin; 1000 = 1 sigma):
  #      U        V      W      HEIGHT   PRED HEIGHT      SYMM#
   1   -0.875   0.000  -0.771   8176.30     9657.80          2

 Overall quality of this Patterson soln =  10017.4    
 Overall quality of the fit to patterson =  1.90881    
 Avg normalized peak height =  4479.90    
 
 
 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   0.140   0.360   0.280   1.230  25.268              8.97
    2   0.440   0.162   0.381   1.041  17.023              8.93

 Summary of scoring for this solution:
                           -- over many solutions--    -- this solution --
 Criteria                       MEAN          SD         VALUE        Z-SCORE
 Pattersons:                   3.59         1.75         7.47         2.21    
 Cross-validation Fourier:     4.93         5.01         14.9         2.00    
 NatFourier CCx100:            3.66         2.81         10.6         2.47    
 Mean figure of meritx100:    0.000E+00     5.83         49.1         8.43    
 Correction for Z-scores:                                            -3.33    

 Overall Z-score value:                                               11.8    

 
 ****** 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   4 COLUMNS IS: 
 mad_fbar.scl                                                                    
 COLUMN  0 : mad_fbar.scl Fnat,sig,(fbar,sig,delano,sig)n                            
 COLUMN  1 : Fbar                SAD data for Pt                                     
 COLUMN  2 : Sig of Fbar         SAD data for Pt                                     
 COLUMN  3 : Del Ano (F+ - F-)   SAD data for Pt                                     
 COLUMN  4 : sig of Del Ano      SAD data for Pt                                     


 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  1 COMPOUNDS


 COMPOUND 1     SAD data for Pt                                                                 
 COLUMNS FOR F, SIGMA, AND ANOM DIFF and sig (=F+ - F-)    1    2    3    4
 THIS DERIVATIVE WILL BE USED IN PHASING
 ANOMALOUS DIFFERENCES WILL BE USED IN PHASING FOR THIS DERIVATIVE
 OVERALL SCALING FOR THIS DERIVATIVE WILL BE REFINED
 ONLY ANO DIFFERENCES WILL BE USED IN REFINEMENT AND PHASING FOR THIS DERIVATIVE.
 AFTER OVERALL SCALING OBSERVED STRUCTURE FACTORS AND SIGMAS WILL BE
 DIVIDED BY :     1.000*EXP(     0.000*(SIN theta/LAMBDA)**2 )
 THEN SIGMAS WILL BE MULTIPLIED BY      1.000
 
 Sim weighting on heavy-atoms used assuming FO/F" =    6.478219    
 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 =    1814
 NUMBER OF F .GT. FMIN      =    1814
 NUMBER OF F IN RES. LIMITS =    1814
 NUMBER OF F .GT. MIN <M>   =    1801
 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       220   153   139   159   154   145   187   193   278   186

 FIGURE OF MERIT WITH RESOLUTION
 DMIN:           TOTAL    9.91   6.56   5.22   4.46   3.96   3.60   3.32   3.10
 N:                1814    104    150    202    218    247    277    296    320
 MEAN FIG MERIT:   0.52   0.46   0.51   0.51   0.50   0.53   0.53   0.55   0.54







 COMPOUND  1          SAD data for Pt                                                                 
 DMIN:           TOTAL    9.91   6.56   5.22   4.46   3.96   3.60   3.32   3.10

 ANOM DIFFS:      1556.    72.   115.   171.   189.   211.   244.   263.   291.
 RMS OBS DIFF:     26.2   36.4   31.9   30.1   28.5   27.3   25.3   21.1   19.8
 RMS CALC DIFF:    23.1   33.0   28.5   26.1   24.6   23.6   22.3   18.5   18.1
 RMS RESIDUAL:     11.1   14.0   12.5   14.0   13.3   11.6   10.1    8.8    8.0
 RATIO ISO/ANO:    0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00

 ESTIMATES OF LACK-OF-CLOSURE RESIDUALS LESS AVERAGE VALUE OF
 SIGMAS IN data (AS INPUT TO NEXT CYCLE)
 CENTRIC LOC:              0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0
 ANOMALOUS LOC:            0.0    5.3    7.1    5.8    5.8    5.5    3.8    3.5
 RMS FPH :               431.6  319.1  343.2  338.1  284.8  240.5  223.0  202.5
 RMS FH  :                 0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0
 RMS SIGMA:               10.8    8.0    8.6    8.5    7.1    6.0    5.6    5.1


 PARAMETER SHIFTS FOR DERIV  1 : SAD data for Pt                                                                 

                         SCALE FACTOR     OVERALL B
 CURRENT VALUES:          1.0000          0.0000



                    SITE  ATOM       OCCUP     X       Y       Z         B


 CURRENT VALUES:      1    Se       1.2296  0.1397  0.3600  0.2804   25.2683

 CURRENT VALUES:      2    Se       1.0411  0.4400  0.1619  0.3809   17.0230
 
 
 
 *************************************************************
 *************************************************************
 
 
 *** Summary of solutions and their relationships
  to each other and to check solution ***
 
 
 ----------------------------------------------------------
 solution #           1 with overall quality =   11.78665    
 Derivative            1 with            2 sites.
 Overall scale =    1.000000     and  overall b of   0.0000000E+00
  0.1397448      0.3600000      0.2804146       1.229603       25.26829    
  0.4400477      0.1619238      0.3808582       1.041147       17.02301    
 Best match of solution 1 -> solution 2:

 -------- solution 1 --------    -------------solution 2 ------
 site     x        y        z    site     x        y        z     DIST (A)
 Derivative  1
  1    0.140    0.360    0.280    1    0.140    0.360    0.280    0.03
  2    0.440    0.162    0.381    2    0.440    0.160    0.380    0.06
 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           2           0
 All sites in this solution are contained in check soln
 
 
