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Re: [ccp4bb]: mlphare distressed!
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Dear Andrzej
This looks like a failure in the CCif library, possibly because of a
corrupted dictionary.
It's not clear from your message however exactly which version of CCP4
you are using - is it 4.0.1, or 4.1? (There's a big difference!).
If you have recently installed 4.1 then my guess is that you are
still running the old 4.0.1 progs (look at the MLPHARE header in your
log file for the version!) e.g. because you haven't properly updated
your ccp4.setup file.
In this case it is likely that older versions of the progs are picking
up a new Ccif library, hence the error.
If this doesn't turn out to be the error, or if you want more
information then let me know,
Best wishes
Peter.
On Tue, 6 Feb 2001, Andrzej Olczak wrote:
> *** For details on how to be removed from this list visit the ***
> *** CCP4 home page http://www.dl.ac.uk/CCP/CCP4/main.html ***
>
> Input file worked for previous mlphare under ccp4-4.01.Any(some (;-)) ideas
> gratefully accepted.
> Andrzej & Jim
>
> CCP4.1,IRIX 6.2
>
> **INPUT**
>
>
> #!/bin/csh -f
> mlphare HKLIN A1_nat_A1_Xe_A1_st9.5-unique.mtz \
> HKLOUT A1_denzo_mlphare_inv_only_ano.mtz \
> << eof-phare
> TITLE 39 refining cycles + 1 phasing cycle
> RESO 100.0 3.0
> SCALE SIGFP 1.0
> CYCLE 40
> THRES 2.5 0.5
> ANGLE 10
> PRINT STATS AVE AVF
> LABIN FP=FO_Xe SIGFP=SIGFO_Xe -
> FPH1=FO_Xe SIGFPH1=SIGFO_Xe -
> DPH1=DN_Xe SIGDPH1=SDN_Xe
> LABOUT ALLIN
> FHOUT DERIV 1
> DERIV Xe
> DCYCLE PHASE ALL REFCYC ALL KBOV ALL
> RESO ANO 20.0 3.0
> ATOM1 XE -0.621396 -0.521812 -0.504066 0.0 0.455 BFAC 13.850
> ATREF AX ALL AY ALL AZ ALL AOCC ALL AB ALL
> ATOM2 XE -0.871655 -0.562236 -0.991736 0.0 0.495 BFAC 19.467
> ATREF AX ALL AY ALL AZ ALL AOCC ALL AB ALL
> ATOM3 XE -0.635627 -0.763445 -0.878258 0.0 0.279 BFAC 11.185
> ATREF AX ALL AY ALL AZ ALL AOCC ALL AB ALL
> ATOM4 XE 0.4601 0.2059 0.1538 0.0 0.179 BFAC 10.0
> ATREF AX ALL AY ALL AZ ALL AOCC ALL AB ALL
> ATOM5 S 0.4697 0.3900 0.3388 0.0 1.0 BFAC 10.000
> ATREF AX ALL AY ALL AZ ALL AOCC ALL
> ATOM6 S 0.4899 0.3599 0.3451 0.0 1.0 BFAC 10
> ATREF AX ALL AY ALL AZ ALL AOCC ALL
> ATOM7 S 0.2146 0.3324 0.4932 0.0 1.0 BFAC 10.000
> ATREF AX ALL AY ALL AZ ALL AOCC ALL
> ATOM8 S 0.2511 0.3393 0.5045 0.0 1.0 BFAC 10.0
> ATREF AX ALL AY ALL AZ ALL AOCC ALL
> ATOM9 S 0.2695 0.1142 0.8955 0.0 1.0 BFAC 10.000
> ATREF AX ALL AY ALL AZ ALL AOCC ALL
> ATOM10 S 0.2708 0.1130 0.9155 0.0 1.0 BFAC 10.000
> ATREF AX ALL AY ALL AZ ALL AOCC ALL
> ATOM11 S 0.0979 0.4114 0.6318 0.0 1.0 BFAC 10.000
> ATREF AX ALL AY ALL AZ ALL AOCC ALL
> ATOM12 S 0.1168 0.4255 0.6457 0.0 1.0 BFAC 10.000
> ATREF AX ALL AY ALL AZ ALL AOCC ALL
> ATOM13 GE 0.3689 0.0930 0.6189 0.0 1.0 BFAC 40.000
> ATREF AX ALL AY ALL AZ ALL AOCC ALL
> ATOM14 GE 0.2554 0.2474 0.7802 0.0 1.0 BFAC 40.000
> ATREF AX ALL AY ALL AZ ALL AOCC ALL
> END
> eof-phare
>
>
>
>
>
>
>
>
>
>
> **LOG**
>
> <!--SUMMARY_BEGIN-->
>
>
>
>
> 1##########################################################
> ##########################################################
> ##########################################################
> ### CCP PROGRAM SUITE: MLPHARE VERSION 4.0: 14/12/99##
> ##########################################################
> User: andrzej Run date: 2/ 6/01 Run time:11:07:53
>
>
> Please reference: Collaborative Computational Project, Number 4. 1994.
> "The CCP4 Suite: Programs for Protein Crystallography". Acta Cryst. D50,
> 760-763.
>
> as well as any specific reference in the program write-up.
>
>
> <!--SUMMARY_END-->
> Data line--- TITLE 39 refining cycles + 1 phasing cycle
> Data line--- RESO 100.0 2.3
> Data line--- SCALE SIGFP 1.0
> Data line--- CYCLE 40
> Data line--- THRES 2.5 0.5
> Data line--- ANGLE 10
> Data line--- PRINT STATS AVE AVF
> Data line--- LABIN FP=FO_nat SIGFP=SIGFO_nat DPH1=DN_Xe SIGDPH1=SDN_Xe
> FPH1=FO_Xe SIGFPH1=SIGFO_Xe FPH2=FO_st9.5
> SIGFPH2=SIGFO_st9.5 DPH2=DN_st9.5 SIGDPH2=SDN_st9.5
> Data line--- LABOUT ALLIN
> All input columns to go to output???
> Data line--- FHOUT DERIV 1 2
> Data line--- DERIV Xe
>
>
> Heavy Atom Phasing and Refinement Program
> 39 refining cycles + 1 phasing cycle
>
> <!--SUMMARY_BEGIN-->
> (Q)QOPEN allocated # 1
> User: andrzej Logical Name: HKLIN
> Status: READONLY Filename: A1_nat_A1_Xe_A1_st9.5-unique.mtz
> <!--SUMMARY_END-->
> HEADER INFORMATION FROM INPUT MTZ FILE ON INDEX 1
>
> * Title:
>
> hgcclw against hgcalw....
>
> * Number of Datasets = 2
>
> * Dataset ID, project name, dataset name:
>
> 1 unknown
> unknown083100
> 2 unknown
> unknown083000
>
> * Number of Columns = 16
>
> * Number of Reflections = 16799
>
> * Missing value set to NaN in input mtz file
>
> * Column Labels :
>
> H K L FO_nat SIGFO_nat DN_nat SDN_nat FO_Xe SIGFO_Xe DN_Xe SDN_Xe FO_st9.5
> SIGFO_st9.5 DN_st9.5 SDN_st9.5 FreeR_flag
>
> * Column Types :
>
> H H H F Q D Q F Q D Q F Q D Q I
>
> * Associated datasets :
>
> 1 1 1 1 1 1 1 2 2 2 2 1 1 1 1 1
>
> * Cell Dimensions :
>
> 41.060 79.461 109.667 90.000 90.000 90.000
>
> * Resolution Range :
>
> 0.00024 0.19083 ( 64.550 - 2.289 A )
>
> * Sort Order :
>
> 1 2 3 0 0
>
> * Space group = P212121 (number 19)
>
> Centric Zone 1 Reflections of Type 0kl
> Centric Zone 2 Reflections of Type h0l
> Centric Zone 3 Reflections of Type hk0
> ****** EPSILON ZONES - Reflection Classes and their multiplicity ******
> EPSILON Zone 1
> Reflections of type h00
> Multiplicity 2
> EPSILON Zone 2
> Reflections of type 0k0
> Multiplicity 2
> EPSILON Zone 3
> Reflections of type 00l
> Multiplicity 2
> EPSILON Zone 4
> Reflections of type hkl
> Multiplicity 1
> * Input Program Labels :
>
> H K L FP SIGFP @@ @@@ FPH1 SIGFPH1 DPH1 SIGDPH1 FPH2 SIGFPH2 DPH2 SIGDPH2 FPH3
> SIGFPH3 DPH3 SIGDPH3 FPH4 SIGFPH4 DPH4 SIGDPH4 FPH5 SIGFPH5 DPH5 SIGDPH5 FPH6
> SIGFPH6 DPH6 SIGDPH6 FPH7 SIGFPH7 DPH7 SIGDPH7 FPH8 SIGFPH8 DPH8 SIGDPH8 FPH9
> SIGFPH9 DPH9 SIGDPH9 FPH10 SIGFPH10 DPH10 SIGDPH10 FPH11 SIGFPH11 DPH11
> SIGDPH11
> FPH12 SIGFPH12 DPH12 SIGDPH12 FPH13 SIGFPH13 DPH13 SIGDPH13 FPH14 SIGFPH14
> DPH14
> SIGDPH14 FPH15 SIGFPH15 DPH15 SIGDPH15 FPH16 SIGFPH16 DPH16 SIGDPH16 FPH17
> SIGFPH17 DPH17 SIGDPH17 FPH18 SIGFPH18 DPH18 SIGDPH18 FPH19 SIGFPH19 DPH19
> SIGDPH19 FPH20 SIGFPH20 DPH20 SIGDPH20 FC PHIC WC @91 @92 @93 @94 @95 @96 @97
> @98 @99 @100 @101 @102 @103 @104 @105 @106 @107 @108 @109 @110 DN_nat SDN_nat
> FreeR_flag
>
> * Input File Labels :
>
> H K L FO_nat SIGFO_nat DN_nat SDN_nat FO_Xe SIGFO_Xe DN_Xe SDN_Xe FO_st9.5
> SIGFO_st9.5 DN_st9.5 SDN_st9.5 FreeR_flag
>
> * Lookup Table : the number indicates the input column no.
> * Array element n corresponds to the nth program label
>
> 1 2 3 4 5 0 0 8 9 10 11 12 13 14 15
> 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
> 0 0 0 0 0 6 7 16
>
> Protein Resolution Limits are from 64.55 to 2.30 Angstroms
> Native Sigmaas will be scaled by 1.000
> Parameter Shifts greater than 2.500
> Sigma will be scaled by 0.500
>
> Number of Phasing and Refinement Cycles = 30
> Input Phasing Flags for each Cycle are 0 0 0 0 0 0 0 0 0 0
> Number of Phasing and Refinement Cycles = 0
> Input Phasing Flags for each Cycle are 0 0 0 0 0 0 0 0 0 0
> Number of Phasing and Refinement Cycles = 0
> Input Phasing Flags for each Cycle are 0 0 0 0 0 0 0 0
> If phasing flag NE 0 - input phases will be combined with calculated phases.
> Phase Probabilities will be calculated every 10 degrees
> Flag for Calculation of Atomic form factors in electrons = 1
> Flag for printing of Correlation Matrices = 0
> Flag for printing of Statistics on the Derivative Scale = 1
> Reciprocal matrix Real matrix
> 0.02435 0.00000 0.00000 41.06 0.00 0.00
> 0.00000 0.01258 0.00000 0.00 79.46 0.00
> 0.00000 0.00000 0.00912 0.00 0.00 109.67
>
> The orthogonalisation code is:
> B PARALLEL TO KO C* PARALLEL TO LO
> B* PARALLEL TO YO C PARALLEL TO ZO
> The real matrix pre-multiplies column vector {x y z} in
> fractional coordinates to get orthogonal coordinates. The
> reciprocal matrix is its inverse. This is not the same as
> PDB standard NCODE 1. These matrices are used when
>
> refining anisotropic temperature factors, although the
> orthogonal axis definition is irrelevant.
>
> **** Warning no argument given for LABOUT
> For This Program Default labels will be used if possible
> <!--SUMMARY_BEGIN-->
> (Q)QOPEN allocated # 2
> User: andrzej Logical Name: HKLOUT
> Status: UNKNOWN Filename: A1_denzo_mlphare_inv_test.mtz
> <!--SUMMARY_END-->
> * Output Program Labels :
>
> H K L FO_nat SIGFO_nat PHIB FOM FO_Xe SIGFO_Xe DN_Xe SDN_Xe FH1 PHIH1 FHA1
> PHIHA1 FO_st9.5 SIGFO_st9.5 DN_st9.5 SDN_st9.5 FH2 PHIH2 FHA2 PHIHA2 DN_nat
> SDN_nat FreeR_flag
>
> * Output File Labels :
>
> H K L FO_nat SIGFO_nat PHIB FOM FO_Xe SIGFO_Xe DN_Xe SDN_Xe FH1 PHIH1 FHA1
> PHIHA1 FO_st9.5 SIGFO_st9.5 DN_st9.5 SDN_st9.5 FH2 PHIH2 FHA2 PHIHA2 DN_nat
> SDN_nat FreeR_flag
>
> * Output File Column Types :
>
> H H H F Q P W F Q D Q F P F P F Q D Q F P F P D Q I
>
> Data line--- DCYCLE PHASE ALL REFCYC ALL KBOV ALL
> Data line--- RESO 20.0 2.3
> Data line--- ATOM1 XE -0.621396 -0.521812 -0.504066 0.384 0.455 BFAC
> 13.850
>
> FORMATTED OLD file opened on unit 45
> Logical name: ATOMSF, Full name: /nfs/progs/xtal/ccp4/lib/data/atomsf.lib
>
> Data line--- ATREF X ALL Y ALL Z ALL OCC ALL AOCC ALL B ALL
> Data line--- ATOM2 XE -0.871655 -0.562236 -0.991736 0.420 0.495 BFAC
> 19.467
> Data line--- ATREF X ALL Y ALL Z ALL OCC ALL AOCC ALL B ALL
> Data line--- ATOM3 XE -0.635627 -0.763445 -0.878258 0.294 0.279 BFAC
> 11.185
> Data line--- ATREF X ALL Y ALL Z ALL OCC ALL AOCC ALL B ALL
> Data line--- ATOM4 XE 0.4601 0.2059 0.1538 0.194 0.179 BFAC 10.0
> Data line--- ATREF X ALL Y ALL Z ALL OCC ALL AOCC ALL B ALL
> Data line--- DERIV St.9.5
>
>
>
> Compound 1 Xe
> Resolution limits 20.00 2.30
> Sites = 4
>
> Resolution limits for anomalous data 20.00 2.30
> Anomalous Dispersion Flag = 1
> Dividing Scale Factor for FPH and SIGFPH= 1.00000
> Overall Temperature Factor = 0.00000
> Sigmas also will be multiplied by 1.000
> Phasing Flags = 1111111111
> Phasing Flags = 1111111111
> Phasing Flags = 1111111111
> Refinement Flags = 1111111111
> Refinement Flags = 1111111111
> Refinement Flags = 1111111111
> Refinement Overall B = 1111111111
> Refinement Overall B = 1111111111
> Refinement Overall B = 1111111111
> Estimated RMS Lack of Closure
> 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
> Estimated RMS Error in Anomalous Dispersion
> 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
>
> Site Number 1 XE
> Coordinates in Fractions -0.62140 -0.52181 -0.50407
> in Angstroms -25.51 -41.46 -55.28
> Real Occupancy 0.384
> Anomalous Occupancy 0.455
> Form Factor Gaussian ( C modified to include Fprime)
> 20.2933 3.9282 19.0298 0.3440 8.9767 26.4659 1.9900 64.2658
> 2.9288
> Anomalous F" 7.3480
> Number of B values used = 1
> B Values are 13.850000
> Refinement flags for OCC, B, X, Y, Z
> 1111111111 1111111111 1111111111 1111111111 1111111111
> 1111111111 1111111111 1111111111 1111111111 1111111111
> 1111111111 1111111111 1111111111 1111111111 1111111111
> Refinement flags for Occupancy, B, X, Y, Z from ANOMALOUS Dispersion are
> 1111111111 1111111111 1111111111 0000000000 0000000000
> 0000000000 0000000000 0000000000 0000000000 0000000000
> 0000000000 0000000000 0000000000 0000000000 0000000000
>
>
>
> Site Number 2 XE
> Coordinates in Fractions -0.87165 -0.56224 -0.99174
> in Angstroms -35.79 -44.68 -108.76
> Real Occupancy 0.420
> Anomalous Occupancy 0.495
> Form Factor Gaussian ( C modified to include Fprime)
> 20.2933 3.9282 19.0298 0.3440 8.9767 26.4659 1.9900 64.2658
> 2.9288
> Anomalous F" 7.3480
> Number of B values used = 1
> B Values are 19.466999
> Refinement flags for OCC, B, X, Y, Z
> 1111111111 1111111111 1111111111 1111111111 1111111111
> 1111111111 1111111111 1111111111 1111111111 1111111111
> 1111111111 1111111111 1111111111 1111111111 1111111111
> Refinement flags for Occupancy, B, X, Y, Z from ANOMALOUS Dispersion are
> 1111111111 1111111111 1111111111 0000000000 0000000000
> 0000000000 0000000000 0000000000 0000000000 0000000000
> 0000000000 0000000000 0000000000 0000000000 0000000000
>
>
>
> Site Number 3 XE
> Coordinates in Fractions -0.63563 -0.76345 -0.87826
> in Angstroms -26.10 -60.66 -96.32
> Real Occupancy 0.294
> Anomalous Occupancy 0.279
> Form Factor Gaussian ( C modified to include Fprime)
> 20.2933 3.9282 19.0298 0.3440 8.9767 26.4659 1.9900 64.2658
> 2.9288
> Anomalous F" 7.3480
> Number of B values used = 1
> B Values are 11.185000
> Refinement flags for OCC, B, X, Y, Z
> 1111111111 1111111111 1111111111 1111111111 1111111111
> 1111111111 1111111111 1111111111 1111111111 1111111111
> 1111111111 1111111111 1111111111 1111111111 1111111111
> Refinement flags for Occupancy, B, X, Y, Z from ANOMALOUS Dispersion are
> 1111111111 1111111111 1111111111 0000000000 0000000000
> 0000000000 0000000000 0000000000 0000000000 0000000000
> 0000000000 0000000000 0000000000 0000000000 0000000000
>
>
>
> Site Number 4 XE
> Coordinates in Fractions 0.46010 0.20590 0.15380
> in Angstroms 18.89 16.36 16.87
> Real Occupancy 0.194
> Anomalous Occupancy 0.179
> Form Factor Gaussian ( C modified to include Fprime)
> 20.2933 3.9282 19.0298 0.3440 8.9767 26.4659 1.9900 64.2658
> 2.9288
> Anomalous F" 7.3480
> Number of B values used = 1
> B Values are 10.000000
> Refinement flags for OCC, B, X, Y, Z
> 1111111111 1111111111 1111111111 1111111111 1111111111
> 1111111111 1111111111 1111111111 1111111111 1111111111
> 1111111111 1111111111 1111111111 1111111111 1111111111
> Refinement flags for Occupancy, B, X, Y, Z from ANOMALOUS Dispersion are
> 1111111111 1111111111 1111111111 0000000000 0000000000
> 0000000000 0000000000 0000000000 0000000000 0000000000
> 0000000000 0000000000 0000000000 0000000000 0000000000
>
>
> Data line--- DCYCLE PHASE ALL REFCYC ALL KBOV ALL
> Data line--- RESO ANO 20.0 3.0
> Data line--- RESO 20.0 3.0
> Data line--- ATOM S 0.4697 0.3900 0.3388 -0.029 1.129 BFAC 10.000
> Data line--- ATREF AX ALL AY ALL AZ ALL OCC ALL AOCC ALL
> Data line--- ATOM S 0.4899 0.3599 0.3451 0.001 1.1 BFAC 10
> Data line--- ATREF AX ALL AY ALL AZ ALL OCC ALL AOCC ALL
> Data line--- ATOM S 0.2146 0.3324 0.4932 -0.004 1.0795 BFAC
> 10.000
> Data line--- ATREF AX ALL AY ALL AZ ALL OCC ALL AOCC ALL
> Data line--- ATOM S 0.2511 0.3393 0.5045 0.001 1.0 BFAC 10.0
> Data line--- ATREF AX ALL AY ALL AZ ALL OCC ALL AOCC ALL
> Data line--- ATOM S 0.2695 0.1142 0.8955 0.001 1.0 BFAC
> 10.000
> Data line--- ATREF AX ALL AY ALL AZ ALL OCC ALL AOCC ALL
> Data line--- ATOM S 0.2708 0.1130 0.9155 0.0001 1.0 BFAC
> 10.000
> Data line--- ATREF AX ALL AY ALL AZ ALL OCC ALL AOCC ALL
> Data line--- ATOM S 0.0979 0.4114 0.6318 0.001 1.0357 BFAC 10.000
> Data line--- ATREF AX ALL AY ALL AZ ALL OCC ALL AOCC ALL
> Data line--- ATOM S 0.1168 0.4255 0.6457 0.001 1.0357 BFAC 10.000
> Data line--- ATREF AX ALL AY ALL AZ ALL OCC ALL AOCC ALL
> Data line--- ATOM GE 0.3689 0.0930 0.6189 -0.017 1.0867 BFAC
> 40.000
> Data line--- ATREF AX ALL AY ALL AZ ALL OCC ALL AOCC ALL
> Data line--- ATOM7 GE 0.2554 0.2474 0.7802 -0.027 1.0 BFAC
> 40.000
> Data line--- ATREF AX ALL AY ALL AZ ALL OCC ALL AOCC ALL
> Data line--- END
>
>
>
> Compound 2 St.9.5
> Resolution limits 20.00 3.00
> Sites = 10
>
> Resolution limits for anomalous data 20.00 3.00
> Anomalous Dispersion Flag = 1
> Dividing Scale Factor for FPH and SIGFPH= 1.00000
> Overall Temperature Factor = 0.00000
> Sigmas also will be multiplied by 1.000
> Phasing Flags = 1111111111
> Phasing Flags = 1111111111
> Phasing Flags = 1111111111
> Refinement Flags = 1111111111
> Refinement Flags = 1111111111
> Refinement Flags = 1111111111
> Refinement Overall B = 1111111111
> Refinement Overall B = 1111111111
> Refinement Overall B = 1111111111
> Estimated RMS Lack of Closure
> 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
> Estimated RMS Error in Anomalous Dispersion
> 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
>
> Site Number 5 S
> Coordinates in Fractions 0.46970 0.39000 0.33880
> in Angstroms 19.29 30.99 37.16
> Real Occupancy -0.029
> Anomalous Occupancy 1.129
> Form Factor Gaussian ( C modified to include Fprime)
> 6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.5410 81.6937
> 1.3847
> Anomalous F" 0.3300
> Number of B values used = 1
> B Values are 10.000000
> Refinement flags for OCC, B, X, Y, Z
> 1111111111 1111111111 1111111111 0000000000 0000000000
> 0000000000 0000000000 0000000000 0000000000 0000000000
> 0000000000 0000000000 0000000000 0000000000 0000000000
> Refinement flags for Occupancy, B, X, Y, Z from ANOMALOUS Dispersion are
> 1111111111 1111111111 1111111111 0000000000 0000000000
> 0000000000 1111111111 1111111111 1111111111 1111111111
> 1111111111 1111111111 1111111111 1111111111 1111111111
>
>
>
> Site Number 6 S
> Coordinates in Fractions 0.48990 0.35990 0.34510
> in Angstroms 20.12 28.60 37.85
> Real Occupancy 0.001
> Anomalous Occupancy 1.100
> Form Factor Gaussian ( C modified to include Fprime)
> 6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.5410 81.6937
> 1.3847
> Anomalous F" 0.3300
> Number of B values used = 1
> B Values are 10.000000
> Refinement flags for OCC, B, X, Y, Z
> 1111111111 1111111111 1111111111 0000000000 0000000000
> 0000000000 0000000000 0000000000 0000000000 0000000000
> 0000000000 0000000000 0000000000 0000000000 0000000000
> Refinement flags for Occupancy, B, X, Y, Z from ANOMALOUS Dispersion are
> 1111111111 1111111111 1111111111 0000000000 0000000000
> 0000000000 1111111111 1111111111 1111111111 1111111111
> 1111111111 1111111111 1111111111 1111111111 1111111111
>
>
>
> Site Number 7 S
> Coordinates in Fractions 0.21460 0.33240 0.49320
> in Angstroms 8.81 26.41 54.09
> Real Occupancy -0.004
> Anomalous Occupancy 1.079
> Form Factor Gaussian ( C modified to include Fprime)
> 6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.5410 81.6937
> 1.3847
> Anomalous F" 0.3300
> Number of B values used = 1
> B Values are 10.000000
> Refinement flags for OCC, B, X, Y, Z
> 1111111111 1111111111 1111111111 0000000000 0000000000
> 0000000000 0000000000 0000000000 0000000000 0000000000
> 0000000000 0000000000 0000000000 0000000000 0000000000
> Refinement flags for Occupancy, B, X, Y, Z from ANOMALOUS Dispersion are
> 1111111111 1111111111 1111111111 0000000000 0000000000
> 0000000000 1111111111 1111111111 1111111111 1111111111
> 1111111111 1111111111 1111111111 1111111111 1111111111
>
>
>
> Site Number 8 S
> Coordinates in Fractions 0.25110 0.33930 0.50450
> in Angstroms 10.31 26.96 55.33
> Real Occupancy 0.001
> Anomalous Occupancy 1.000
> Form Factor Gaussian ( C modified to include Fprime)
> 6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.5410 81.6937
> 1.3847
> Anomalous F" 0.3300
> Number of B values used = 1
> B Values are 10.000000
> Refinement flags for OCC, B, X, Y, Z
> 1111111111 1111111111 1111111111 0000000000 0000000000
> 0000000000 0000000000 0000000000 0000000000 0000000000
> 0000000000 0000000000 0000000000 0000000000 0000000000
> Refinement flags for Occupancy, B, X, Y, Z from ANOMALOUS Dispersion are
> 1111111111 1111111111 1111111111 0000000000 0000000000
> 0000000000 1111111111 1111111111 1111111111 1111111111
> 1111111111 1111111111 1111111111 1111111111 1111111111
>
>
>
> Site Number 9 S
> Coordinates in Fractions 0.26950 0.11420 0.89550
> in Angstroms 11.07 9.07 98.21
> Real Occupancy 0.001
> Anomalous Occupancy 1.000
> Form Factor Gaussian ( C modified to include Fprime)
> 6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.5410 81.6937
> 1.3847
> Anomalous F" 0.3300
> Number of B values used = 1
> B Values are 10.000000
> Refinement flags for OCC, B, X, Y, Z
> 1111111111 1111111111 1111111111 0000000000 0000000000
> 0000000000 0000000000 0000000000 0000000000 0000000000
> 0000000000 0000000000 0000000000 0000000000 0000000000
> Refinement flags for Occupancy, B, X, Y, Z from ANOMALOUS Dispersion are
> 1111111111 1111111111 1111111111 0000000000 0000000000
> 0000000000 1111111111 1111111111 1111111111 1111111111
> 1111111111 1111111111 1111111111 1111111111 1111111111
>
>
>
> Site Number 10 S
> Coordinates in Fractions 0.27080 0.11300 0.91550
> in Angstroms 11.12 8.98 100.40
> Real Occupancy 0.000
> Anomalous Occupancy 1.000
> Form Factor Gaussian ( C modified to include Fprime)
> 6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.5410 81.6937
> 1.3847
> Anomalous F" 0.3300
> Number of B values used = 1
> B Values are 10.000000
> Refinement flags for OCC, B, X, Y, Z
> 1111111111 1111111111 1111111111 0000000000 0000000000
> 0000000000 0000000000 0000000000 0000000000 0000000000
> 0000000000 0000000000 0000000000 0000000000 0000000000
> Refinement flags for Occupancy, B, X, Y, Z from ANOMALOUS Dispersion are
> 1111111111 1111111111 1111111111 0000000000 0000000000
> 0000000000 1111111111 1111111111 1111111111 1111111111
> 1111111111 1111111111 1111111111 1111111111 1111111111
>
>
>
> Site Number 11 S
> Coordinates in Fractions 0.09790 0.41140 0.63180
> in Angstroms 4.02 32.69 69.29
> Real Occupancy 0.001
> Anomalous Occupancy 1.036
> Form Factor Gaussian ( C modified to include Fprime)
> 6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.5410 81.6937
> 1.3847
> Anomalous F" 0.3300
> Number of B values used = 1
> B Values are 10.000000
> Refinement flags for OCC, B, X, Y, Z
> 1111111111 1111111111 1111111111 0000000000 0000000000
> 0000000000 0000000000 0000000000 0000000000 0000000000
> 0000000000 0000000000 0000000000 0000000000 0000000000
> Refinement flags for Occupancy, B, X, Y, Z from ANOMALOUS Dispersion are
> 1111111111 1111111111 1111111111 0000000000 0000000000
> 0000000000 1111111111 1111111111 1111111111 1111111111
> 1111111111 1111111111 1111111111 1111111111 1111111111
>
>
>
> Site Number 12 S
> Coordinates in Fractions 0.11680 0.42550 0.64570
> in Angstroms 4.80 33.81 70.81
> Real Occupancy 0.001
> Anomalous Occupancy 1.036
> Form Factor Gaussian ( C modified to include Fprime)
> 6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.5410 81.6937
> 1.3847
> Anomalous F" 0.3300
> Number of B values used = 1
> B Values are 10.000000
> Refinement flags for OCC, B, X, Y, Z
> 1111111111 1111111111 1111111111 0000000000 0000000000
> 0000000000 0000000000 0000000000 0000000000 0000000000
> 0000000000 0000000000 0000000000 0000000000 0000000000
> Refinement flags for Occupancy, B, X, Y, Z from ANOMALOUS Dispersion are
> 1111111111 1111111111 1111111111 0000000000 0000000000
> 0000000000 1111111111 1111111111 1111111111 1111111111
> 1111111111 1111111111 1111111111 1111111111 1111111111
>
>
>
> Site Number 13 GE
> Coordinates in Fractions 0.36890 0.09300 0.61890
> in Angstroms 15.15 7.39 67.87
> Real Occupancy -0.017
> Anomalous Occupancy 1.087
> Form Factor Gaussian ( C modified to include Fprime)
> 16.0816 2.8509 6.3747 0.2516 3.7068 11.4468 3.6830 54.7625
> 0.9683
> Anomalous F" 0.8860
> Number of B values used = 1
> B Values are 40.000000
> Refinement flags for OCC, B, X, Y, Z
> 1111111111 1111111111 1111111111 0000000000 0000000000
> 0000000000 0000000000 0000000000 0000000000 0000000000
> 0000000000 0000000000 0000000000 0000000000 0000000000
> Refinement flags for Occupancy, B, X, Y, Z from ANOMALOUS Dispersion are
> 1111111111 1111111111 1111111111 0000000000 0000000000
> 0000000000 1111111111 1111111111 1111111111 1111111111
> 1111111111 1111111111 1111111111 1111111111 1111111111
>
>
>
> Site Number 14 GE
> Coordinates in Fractions 0.25540 0.24740 0.78020
> in Angstroms 10.49 19.66 85.56
> Real Occupancy -0.027
> Anomalous Occupancy 1.000
> Form Factor Gaussian ( C modified to include Fprime)
> 16.0816 2.8509 6.3747 0.2516 3.7068 11.4468 3.6830 54.7625
> 0.9683
> Anomalous F" 0.8860
> Number of B values used = 1
> B Values are 40.000000
> Refinement flags for OCC, B, X, Y, Z
> 1111111111 1111111111 1111111111 0000000000 0000000000
> 0000000000 0000000000 0000000000 0000000000 0000000000
> 0000000000 0000000000 0000000000 0000000000 0000000000
> Refinement flags for Occupancy, B, X, Y, Z from ANOMALOUS Dispersion are
> 1111111111 1111111111 1111111111 0000000000 0000000000
> 0000000000 1111111111 1111111111 1111111111 1111111111
> 1111111111 1111111111 1111111111 1111111111 1111111111
>
>
> >>>> CCIF signal RX_REGCOMPERR2 (severity: SEVERE ERROR/FATAL) <<<<
> (Raised in zzs_undump)
> regcomp error: repetition-operator operand invalid
> Suggests that your string table is corrupt!
>
> --
> Andrzej Olczak
> Department of Chemistry, The University of Manchester
> Oxford Road, Manchester M13 9PL, ENGLAND
> e-mail:andrzej@spec.ch.man.ac.uk
>
--
+++++++++++++++++++++++++++++++++++++++++++++++++++
Peter J Briggs, pjx@dl.ac.uk Tel: +44 1925 603455
CCP4, ccp4@ccp4.ac.uk Fax: +44 1925 603124
http://www.dl.ac.uk/CCP/CCP4/main.html
Daresbury Laboratory, Daresbury, Warrington WA4 4AD
+++++++++++++++++++++++++++++++++++++++++++++++++++