data_DMSO[red_aucn] _entry.id DMSO _diffrn.id red_aucn _audit.creation_date 2002-11-06T14:54:00+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_3.1.4 22/04/2002' _cell.length_a 88.910 _cell.length_b 88.910 _cell.length_c 229.220 _cell.angle_alpha 90.000 _cell.angle_beta 90.000 _cell.angle_gamma 90.000 _Symmetry.Int_Tables_number 91 _Symmetry.space_group_name_H-M 'P4122 ' _reflns.data_reduction_method ; data reduction merge and scaling used SCALA (CCP4) ; _reflns.merge_reject_criterion ; sd multiplier for max deviation from weighted mean I : sdref = 6.000 special value for reflections measured twice : sdrej2 = 6.000 The test for outliers is as follows: (1) if there are 2 observations (left), then (a) for each observation Ihl, test deviation Delta(hl) = |Chi| |Ihl - ghl Iother| / sqrt[sigIhl**2 + (ghl*sdIother)**2] against sdrej2, where Iother = the other observation (b) if either Delta(hl) > sdrej2, then 1. in scaling, reject reflection. Or: 2. in merging, keep both. (2) if there 3 or more observations left, then (a) for each observation Ihl, 1. calculate weighted mean of all other observations n-1 & its sd(n-1) 2. deviation Delta(hl) = |Ihl - ghl n-1>| / sqrt[sigIhl**2 + (ghl*sd(n-1))**2] 3. find largest deviation max|Delta(hl)| 4. count number of observations for which |Delta(hl)|.ge.0 (ngt), & for which |Delta(hl)| .lt. 0 (nlt) (b) if max|Delta(hl)| > sdrej, then reject one observation, but which one? 1. if ngt == 1 .or. nlt == 1, then one observation is a long way from the others and this one is rejected 2. else reject the one with the worst deviation max|Delta(hl)| (3) iterate from beginning ; _reflns.overall_d_res_low 35.36 _reflns.overall_d_res_high 3.00 _reflns.overall_number_observations 9478 _diffrn_reflns.d_res_low 35.36 _diffrn_reflns.d_res_high 3.00 _diffrn_reflns.number_measured_all 424 _diffrn_reflns.number_unique_all 204 _diffrn_reflns.number_centric_all 7 _diffrn_reflns.number_anomalous_all 2346 _diffrn_reflns.Rmerge_I_anomalous_all 0.048 _diffrn_reflns.anom_diff_percent_meas 36.77 _diffrn_reflns.Rmerge_I_all 0.042 _diffrn_reflns.meanI_over_sigI_all 10.6008 _diffrn_reflns.meanI_over_sd_all 13.5573 _diffrn_reflns.mean_fract_bias 0.0481 _diffrn_reflns.num_fract_bias_in_mean 361 _diffrn_reflns.percent_possible_all 36.80 _diffrn_reflns.multiplicity 1.39 _diffrn_reflns.PCV 0.06 _diffrn_reflns.PCV_mean 0.07 _diffrn_reflns.Rmeas 0.06 _diffrn_reflns.Rmeas_mean 0.07 _diffrn_reflns.min_intensity -248.21 _diffrn_reflns.max_intensity 42797.20 _diffrn_reflns.num_fully_measured 284 _diffrn_reflns.Intensity_rms_fully_recorded 7309.47 _diffrn_reflns.mean_scatter_over_sd_full 0.16 _diffrn_reflns.sigma_scatter_over_sd_full 3.05 _diffrn_reflns.num_partials_measured 140 _diffrn_reflns.Intensity_rms_partially_recorded 5651.04 _diffrn_reflns.mean_scatter_over_sd_part -0.32 _diffrn_reflns.sigma_scatter_over_sd_part 0.98 loop_ _reflns_shell.d_res_low _reflns_shell.d_res_high _reflns_shell.number_measured_all _reflns_shell.number_unique_all _reflns_shell.number_centric_all _reflns_shell.Rmerge_I_all _reflns_shell.Rmerge_I_all_cumulative _reflns_shell.meanI_over_sigI_all _reflns_shell.meanI_over_sd_all _reflns_shell.percent_possible_all _reflns_shell.cum_percent_possible_all _reflns_shell.multiplicity _reflns_shell.PCV _reflns_shell.PCV_mean _reflns_shell.Rmeas _reflns_shell.Rmeas_mean _reflns_shell.num_fract_bias_in_mean _reflns_shell.mean_fract_bias _reflns_shell.number_anomalous_all _reflns_shell.Rmerge_I_anomalous_all _reflns_shell.anom_diff_percent_meas 35.36 9.49 146 66 3 0.05 0.05 9.88 20.53 29.27 29.27 1.80 0.07 0.08 0.07 0.06 33 0.04 62 0.04 39.24 9.49 6.71 56 28 0 0.03 0.04 21.78 19.31 35.84 33.52 1.45 0.05 0.04 0.04 0.05 25 0.00 141 0.04 39.50 6.71 5.48 10 5 1 0.02 0.04 33.44 16.69 37.48 35.32 1.34 0.05 0.03 0.03 0.05 21 0.05 166 0.04 34.44 5.48 4.74 14 7 0 0.04 0.04 17.69 17.30 37.90 36.22 1.34 0.05 0.05 0.05 0.05 23 0.07 202 0.03 34.65 4.74 4.24 18 9 1 0.04 0.04 10.13 17.59 37.29 36.53 1.35 0.06 0.06 0.06 0.06 30 0.05 224 0.04 34.41 4.24 3.87 34 17 0 0.03 0.04 27.50 15.74 37.03 36.65 1.38 0.06 0.04 0.04 0.06 38 0.06 267 0.04 37.29 3.87 3.59 32 16 2 0.03 0.04 24.54 13.65 37.82 36.89 1.38 0.07 0.04 0.04 0.07 52 0.04 300 0.05 37.88 3.59 3.35 37 18 0 0.04 0.04 14.15 11.74 36.25 36.77 1.37 0.09 0.06 0.05 0.08 44 0.07 300 0.06 36.54 3.35 3.16 34 17 0 0.06 0.04 13.76 9.04 37.04 36.81 1.38 0.11 0.08 0.08 0.11 46 0.06 329 0.08 37.26 3.16 3.00 43 21 0 0.06 0.04 7.69 7.47 36.74 36.80 1.39 0.14 0.08 0.08 0.13 49 0.08 355 0.10 37.85