Appendix D: Test output from CCP4 MLPHARE
data_Xylose_Isomerase[Native]
_entry.id Xylose_Isomerase
_diffrn.id Native
_audit.creation_date 1997-10-30T12:58:06+00:00
_software.classification phasing
_software.contact_author 'Z.Otwinowski or E.Dodson'
_software.contact_author_email 'ccp4@dl.ac.uk, ccp4@yorvic.york.ac.uk'
_software.description 'maximum likelihood heavy atom refinement & phase calculation'
_software.name mlphare
_software.version 'CCP4_3.1 of 1996/11/01'
_cell.length_a 105.831
_cell.length_b 105.831
_cell.length_c 153.649
_cell.angle_alpha 90.000
_cell.angle_beta 90.000
_cell.angle_gamma 120.000
_Symmetry.Int_Tables_number 152
_Symmetry.space_group_name_H-M 'P 31 2 1'
loop_
_Symmetry_equiv.id
_Symmetry_equiv.pos_as_xyz
1 X,Y,Z
2 -Y,X-Y,Z+1/3
3 Y-X,-X,Z+2/3
4 Y,X,-Z
5 X-Y,-Y,2/3-Z
6 -X,Y-X,1/3-Z
loop_
_phasing_MIR_shell.d_res_high
_phasing_MIR_shell.d_res_low
_phasing_MIR_shell.reflns
_phasing_MIR_shell.fom
_phasing_MIR_shell.ebi_reflns_centric
_phasing_MIR_shell.ebi_fom_centric
_phasing_MIR_shell.ebi_reflns_acentric
_phasing_MIR_shell.ebi_fom_acentric
7.47 10.00 1270 0.645 326 0.723 944 0.618
5.97 7.47 1276 0.751 216 0.828 1060 0.736
4.97 5.97 1912 0.734 270 0.855 1642 0.715
4.25 4.97 2646 0.671 314 0.766 2332 0.658
3.72 4.25 3499 0.611 350 0.730 3149 0.598
3.30 3.72 4467 0.573 396 0.715 4071 0.559
2.97 3.30 5552 0.513 428 0.683 5124 0.499
2.70 2.97 6735 0.446 472 0.603 6263 0.434
_phasing_MIR.entry_id Native
_phasing_MIR.ebi_d_res_high 2.70
_phasing_MIR.ebi_d_res_low 10.00
_phasing_MIR.ebi_reflns_criteria 'FP >3.0 SIGFP'
_phasing_MIR.ebi_reflns 27357
_phasing_MIR.ebi_fom 0.567
loop_
_phasing_MIR_der_site.der_id
_phasing_MIR_der_site.id
_phasing_MIR_der_site.atom_type_symbol
_phasing_MIR_der_site.fract_x
_phasing_MIR_der_site.fract_y
_phasing_MIR_der_site.fract_z
_phasing_MIR_der_site.B_iso
_phasing_MIR_der_site.ebi_Occupancy_iso
_phasing_MIR_der_site.ebi_occupancy_iso_esd
Pb(OAc)2 1 PB 0.640 0.765 0.069 10.000 1.843 0.020
Pb(OAc)2 2 PB 0.637 0.469 0.018 10.000 1.776 0.020
AuI3 3 AU 0.542 0.990 0.169 10.000 1.907 0.035
AuI3 4 AU 0.561 0.014 0.141 10.000 1.719 0.034
AuI3 5 AU 0.551 1.001 0.155 10.000 2.473 0.035
KHgI3 6 HG 0.550 0.989 0.151 15.000 2.833 0.043
KHgI3 7 HG 0.541 0.985 0.168 15.000 2.073 0.042
KHgI3 8 HG 0.565 0.012 0.142 15.000 1.878 0.042
KHgI3 9 HG 0.543 0.964 0.144 15.000 1.764 0.042
KHgI3 10 HG 0.739 0.883 0.013 15.000 1.297 0.041
KHgI3 11 HG 0.365 0.505 0.039 15.000 0.907 0.042
KHgI3 12 HG 0.547 0.882 0.055 15.000 0.932 0.041
KHgI3 13 HG 0.373 0.692 0.065 15.000 0.829 0.041
KHgI3 14 HG 0.380 0.510 0.027 15.000 0.829 0.042
KHgI3 15 HG 0.400 0.515 0.042 15.000 0.622 0.042
PtCl2 16 PT 0.720 0.002 0.152 15.000 2.078 0.053
PtCl2 17 PT 0.577 0.206 0.036 20.000 1.734 0.057
PtCl2 18 PT 0.773 0.094 0.059 20.000 1.268 0.057
PtCl2 19 PT 0.388 0.256 0.099 15.000 1.404 0.053
PtCl2 20 PT 0.159 0.485 0.054 20.000 1.433 0.057
PtCl2 21 PT 0.393 0.047 0.124 20.000 1.183 0.057
PtCl2 22 PT 0.713 0.048 0.076 15.000 0.731 0.053
PtCl2 23 PT 0.199 0.549 0.044 20.000 1.064 0.057
PtCl2 24 PT 0.812 0.912 0.151 15.000 0.682 0.053
PtCl2 25 PT 0.817 0.509 0.127 15.000 0.742 0.053
PtCl2 26 PT 0.481 0.148 0.128 15.000 0.768 0.053
PtCl2 27 PT 0.267 0.776 0.171 15.000 0.845 0.053
PtCl2 28 PT 0.760 0.325 0.095 15.000 0.493 0.053
PtCl2 29 PT 0.874 0.692 0.144 15.000 0.770 0.053
PtCl2 30 PT 0.499 0.282 0.099 15.000 0.601 0.053
PtCl2 31 PT 0.432 0.043 0.097 15.000 0.550 0.053
loop_
_phasing_MIR_der.id
_phasing_MIR_der.d_res_low
_phasing_MIR_der.d_res_high
_phasing_MIR_der.number_of_sites
_phasing_MIR_der.Reflns_Criteria
_phasing_MIR_der.ebi_Reflns_centric
_phasing_MIR_der.ebi_Power_centric
_phasing_MIR_der.ebi_RCullis_centric
_phasing_MIR_der.ebi_Reflns_acentric
_phasing_MIR_der.ebi_Power_acentric
_phasing_MIR_der.ebi_RCullis_acentric
_phasing_MIR_der.ebi_Reflns_anomalous
_phasing_MIR_der.ebi_RCullis_anomalous
Pb(OAc)2 10.00 2.70 2 'FPH >3.0 SIGFPH' 2528 0.95 0.74 23487 1.29 0.79 17874 0.98
AuI3 10.00 2.70 3 'FPH >3.0 SIGFPH' 2618 0.81 0.76 24404 1.13 0.86 17286 1.02
KHgI3 10.00 2.70 10 'FPH >3.0 SIGFPH' 2642 0.75 0.81 24310 1.12 0.83 19075 1.00
PtCl2 10.00 3.00 16 'FPH >3.0 SIGFPH' 2138 0.61 0.83 17665 0.97 0.87 11011 1.02
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