Appendix C: Test output from CCP4 TRUNCATE


data_phosphate_binding_protein[A197C_chromophore]
_entry.id phosphate_binding_protein
_diffrn.id A197C_chromophore
_audit.creation_date 1997-10-30T12:29:44+00:00
_software.classification 'data reduction'
_software.contact_author 'K.S. Wilson and S. French'
_software.contact_author_email ccp4@dl.ac.uk
_software.description 'calculates a best estimate of scaled F from I & sd(I)'
_software.name truncate
_software.version 'CCP4_3.1 of 1994/10/14'
_Symmetry.Int_Tables_number 19
_Symmetry.space_group_name_H-M 'P 21 21 21'


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

_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
_exptl_crystal.ebi_percent_solvent    36.6


loop_
_EBI_refln_sys_abs.h
_EBI_refln_sys_abs.k
_EBI_refln_sys_abs.l
_EBI_refln_sys_abs.I
_ebi_refln_sys_abs.sigmaI
_EBI_refln_sys_abs.I_over_sigmaI
      0       0      11       18.38       11.51     1.6
      0       0      13       11.34        8.10     1.4
      0       0      15       16.65       11.58     1.4
      0       0      17       24.96       12.75     2.0
      0       0      19       25.10       15.91     1.6
      0       0      21       21.69       14.68     1.5
      0       0      23       26.87       15.18     1.8
      0       0      25       26.56       16.81     1.6
      0       0      27       29.15       15.40     1.9
      0       0      29       36.38       20.29     1.8
      0       0      31       21.49       15.24     1.4
      0       0      33       17.02       12.20     1.4
      0       0      35       28.81       19.49     1.5
      0       0      37       21.69       15.07     1.4
      0       0      39       39.58       23.58     1.7
      0       0      41       26.03       18.06     1.4
      0       0      43       41.00       20.78     2.0
      0       0      45       37.05       22.21     1.7
      0       0      47       15.26       11.05     1.4
      0       0      49       28.91       19.04     1.5
      0       0      51       28.85       19.19     1.5
      0       0      53       26.43       17.40     1.5
      0       0      55       31.83       20.91     1.5
      0       0      57       25.43       16.45     1.5
      0       0      59       43.64       24.85     1.8
      0       0      61       34.33       21.95     1.6
      0       0      63       62.30       24.39     2.6
      0       0      65       47.80       29.28     1.6
      0       0      67       29.38       18.95     1.5
      0       0      69       51.97       29.89     1.7
      0       0      71       33.55       22.98     1.5
      0       0      75       38.42       24.92     1.5
      0       7       0       28.18       10.55     2.7
      0       9       0       19.43       11.95     1.6
      0      11       0       30.87       18.25     1.7
      0      13       0       34.42       21.67     1.6
      0      15       0       20.14       14.07     1.4
      0      17       0       72.32       38.03     1.9
      0      21       0       28.03       19.10     1.5
      0      29       0       58.26       25.42     2.3
      5       0       0       20.02       12.25     1.6
      7       0       0       16.40       10.70     1.5
      9       0       0       27.71       15.81     1.8
     15       0       0       22.83       15.35     1.5
     19       0       0       29.85       18.87     1.6
     21       0       0       29.12       17.76     1.6



loop_
_EBI_reflns_intensity_shell.Z
_EBI_reflns_intensity_shell.NZ_acentric_theory
_EBI_reflns_intensity_shell.NZ_acentric_observed
_EBI_reflns_intensity_shell.NZ_centric_theory
_EBI_reflns_intensity_shell.NZ_centric_observed
0.10     9.5     9.9    24.8    23.8
0.20    18.1    17.7    34.5    33.9
0.30    25.9    25.3    41.6    40.4
0.40    33.0    32.2    47.3    46.5
0.50    39.3    38.6    52.1    51.4
0.60    45.1    44.5    56.1    56.3
0.70    50.3    49.7    59.7    59.6
0.80    55.1    54.5    62.9    62.3
0.90    59.3    58.8    65.7    65.6
1.00    63.2    62.8    68.3    68.1



loop_
_EBI_tmp_reflns_scaling_shell.d_res_high
_EBI_tmp_reflns_scaling_shell.d_res_low
_EBI_tmp_reflns_scaling_shell.num_reflns_observed
_EBI_tmp_reflns_scaling_shell.mean_obs
_EBI_tmp_reflns_scaling_shell.mean_obs
 8.66 12.00     197    23.37    46.67
 7.12  8.66     245    24.07    48.07
 6.19  7.12     279    21.69    43.30
 5.54  6.19     318    22.35    44.68
 5.07  5.54     345    22.68    45.26
 4.70  5.07     360    22.88    45.68
 4.40  4.70     391    24.57    49.08
 4.15  4.40     403    24.48    48.87
 3.94  4.15     440    24.09    48.11
 3.76  3.94     459    24.29    48.49
 3.60  3.76     474    22.87    45.66
 3.46  3.60     485    22.79    45.50
 3.33  3.46     521    21.60    43.14
 3.22  3.33     505    21.37    42.66
 3.12  3.22     543    19.64    39.21
 3.03  3.12     534    19.12    38.14
 2.94  3.03     564    18.70    37.34
 2.86  2.94     584    18.02    36.00
 2.79  2.86     584    17.49    34.94
 2.72  2.79     602    17.61    35.13
 2.66  2.72     611    16.12    32.17
 2.60  2.66     617    15.77    31.51
 2.55  2.60     651    15.53    31.00
 2.50  2.55     651    15.52    30.96
 2.45  2.50     664    15.00    29.94
 2.40  2.45     678    14.54    29.03
 2.36  2.40     694    14.15    28.28
 2.32  2.36     678    13.74    27.45
 2.28  2.32     709    13.38    26.72
 2.24  2.28     725    13.36    26.71
 2.21  2.24     710    13.24    26.38
 2.17  2.21     740    12.28    24.51
 2.14  2.17     775    12.45    24.85
 2.11  2.14     735    12.18    24.33
 2.08  2.11     732    11.37    22.69
 2.05  2.08     798    11.27    22.46
 2.03  2.05     771    11.06    22.04
 2.00  2.03     789    10.31    20.56
 1.98  2.00     776     9.74    19.49
 1.95  1.98     830     9.87    19.64
 1.93  1.95     800     9.17    18.32
 1.91  1.93     828     9.11    18.19
 1.88  1.91     801     8.37    16.72
 1.86  1.88     856     7.88    15.77
 1.84  1.86     844     7.37    14.74
 1.82  1.84     840     6.85    13.68
 1.80  1.82     858     6.79    13.55
 1.78  1.80     867     6.10    12.23
 1.77  1.78     885     5.95    11.90
 1.75  1.77     890     5.29    10.57
 1.73  1.75     886     5.31    10.62
 1.72  1.73     938     5.15    10.20
 1.70  1.72     900     4.67     9.37
 1.68  1.70     952     4.55     9.13
 1.67  1.68     918     4.39     8.83
 1.66  1.67     926     4.41     8.83
 1.64  1.66     971     4.06     8.17
 1.63  1.64     954     4.05     8.03
 1.61  1.63     976     2.92     6.43
 1.60  1.61     886     3.75     7.37

_reflns.entry_id phosphate_binding_protein
_reflns.d_resolution_high  1.60
_reflns.d_resolution_low 12.00
_reflns.observed_criterion
'reject either I<-3.7*sigmaI or I<(sigmaI)**2/MeanI-4.0*sigmaI'
_reflns.B_iso_Wilson_estimate    11.95689
_reflns.ebi_mean_obs_all   11.58
_reflns.ebi_mean_obs_all   23.13
_reflns.number_obs     40943

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