Appendix B: Test output from CCP4 SCALA

data_phosphate_binding_protein[A197C_chromophore_x]
_entry.id phosphate_binding_protein
_diffrn.id A197C_chromophore_x
_audit.creation_date 1997-10-30T12:43:41+00:00
_software.classification 'data reduction'
_software.contact_author 'P.R. Evans'
_software.contact_author_email pre@mrc-lmb.cam.ac.uk
_software.description 'scale together multiple observations of reflections'
_software.name Scala
_software.version 'CCP4_2.2.3  1/7/97'
_cell.length_a  41.498
_cell.length_b  62.651
_cell.length_c 122.608
_cell.angle_alpha  90.000
_cell.angle_beta  90.000
_cell.angle_gamma  90.000
_Symmetry.Int_Tables_number 16
_Symmetry.space_group_name_H-M 'P 2 2 2'


loop_
_Symmetry_equiv.id
_Symmetry_equiv.pos_as_xyz
1 X,Y,Z
2 -X,-Y,Z
3 -X,Y,-Z
4 X,-Y,-Z

_reflns.ebi_overall_d_resolution_low 30.71
_reflns.ebi_overall_d_resolution_high  1.60
_reflns.ebi_overall_number_observations    347231
_diffrn_reflns.ebi_d_res_low 12.00
_diffrn_reflns.ebi_d_res_high  1.60
_diffrn_reflns.ebi_number_measured_all  134229
_diffrn_reflns.ebi_number_unique_all   37982
_diffrn_reflns.ebi_number_centric_all    2999
_diffrn_reflns.ebi_Rmerge_I_all     0.08
_diffrn_reflns.ebi_meanI_over_sigI_all     2.12
_diffrn_reflns.ebi_meanI_over_sd_all    10.91
_diffrn_reflns.ebi_num_fract_bias_in_mean  37709
_diffrn_reflns.ebi_mean_fract_bias  -0.05
_diffrn_reflns.ebi_PCV  0.12
_diffrn_reflns.ebi_PCV_mean  0.12
_diffrn_reflns.ebi_Rmeas  0.10
_diffrn_reflns.ebi_Rmeas_mean  0.10
_diffrn_reflns.ebi_multiplicity 3.34
_diffrn_reflns.ebi_percent_possible_all 95.92
_diffrn_reflns.ebi_min_intensity -156.60
_diffrn_reflns.ebi_max_intensity    52060.30
_diffrn_reflns.ebi_num_fully_measured   19080
_diffrn_reflns.ebi_Intensity_rms_fully_recorded  1841.0
_diffrn_reflns.ebi_mean_scatter_over_sd_full    -0.2
_diffrn_reflns.ebi_sigma_scatter_over_sd_full     1.0
_diffrn_reflns.ebi_num_partials_measured  115149
_diffrn_reflns.ebi_Intensity_rms_partially_recorded  2025.9
_diffrn_reflns.ebi_mean_scatter_over_sd_part     0.0
_diffrn_reflns.ebi_sigma_scatter_over_sd_part     1.0


loop_
_reflns_shell.d_res_low
_reflns_shell.d_res_high
_reflns_shell.number_measured_all
_reflns_shell.number_unique_all
_reflns_shell.ebi_number_centric_all
_reflns_shell.ebi_number_anomalous_all
_reflns_shell.Rmerge_I_all
_reflns_shell.ebi_Rmerge_I_all_cumulative
_reflns_shell.ebi_PCV
_reflns_shell.ebi_PCV_mean
_reflns_shell.ebi_Rmeas
_reflns_shell.ebi_Rmeas_mean
_reflns_shell.ebi_multiplicity
_reflns_shell.percent_possible_all
_reflns_shell.ebi_cum_percent_possible_all
_reflns_shell.meanI_over_sigI_all
_reflns_shell.ebi_meanI_over_sd_all
_reflns_shell.ebi_num_fract_bias_in_mean
_reflns_shell.ebi_mean_fract_bias
12.00  4.53   6669   1867    419      0 0.05 0.05 0.08 0.08 0.07 0.07 3.45 94.42 94.42 8.95 22.11  1893 -0.07
 4.53  3.20  12321   3399    457      0 0.06 0.06 0.08 0.08 0.07 0.07 3.50 99.51 97.71 10.02 21.95  3688 -0.05
 3.20  2.61  14245   4026    387      0 0.07 0.06 0.09 0.09 0.08 0.08 3.30 97.90 97.80 9.44 16.79  4044 -0.04
 2.61  2.26  16609   4649    380      0 0.08 0.06 0.11 0.11 0.10 0.10 3.30 97.54 97.71 8.46 13.57  4799 -0.04
 2.26  2.02  18984   5237    356      0 0.11 0.07 0.19 0.19 0.14 0.14 3.40 95.86 97.18 0.67 11.39  5409 -0.03
 2.02  1.85  21652   5850    368      0 0.13 0.07 0.18 0.18 0.16 0.16 3.52 94.90 96.63 5.52 8.36  6368 -0.05
 1.85  1.71  21786   6312    339      0 0.19 0.08 0.27 0.27 0.23 0.23 3.30 94.39 96.17 3.90 5.46  6013 -0.05
 1.71  1.60  21963   6642    293      0 0.27 0.08 0.37 0.37 0.33 0.33 3.11 94.77 95.92 2.80 3.84  5495 -0.06