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[ccp4bb]: mlphare distressed!
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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