Project: | BO |
High resolution diffraction limits: | 2.59 Å, 2.50 Å, 2.40 Å, 2.30 Å |
Initial structure model: | BO_edit94_refmac1.pdb |
Merged diffraction data: | BO_R.mtz |
Unmerged diffraction data: | XDS_ASCII.HKL |
Crystallographic restraints: | merge_TRP-HIS_FC6.cif |
Keywords for REFMAC5: | setting.com |
Weight matrix for REFMAC5: | 0.0480 |
Number of refinement cycles that will be performed in every resolution step: | 10 |
Number of pre-refinement cycles that will be performed before the paired refinement protocol: | 10 |
Data with FreeRflag set 0 will be excluded during refinement. |
Working directory: | /public/pairef_datasets/publication_examples/3-6_BO/pairef_BO |
Run date and time: | 2020-05-26 11:53:54 |
user@host: | maly@localhost |
PAIREF version: | 1.1.0 |
REFMAC5 version: | 5.8.0258 |
Python version and executable: | 2.7.15 /protein2/phenix/phenix-1.16-3546/build/../conda_base/bin/python2.7 |
matplotlib version: | 2.2.3 |
# Shell Rwork(init) Rwork(fin) Rwork(diff) Rfree(init) Rfree(fin) Rfree(diff) 2.59A->2.50A 0.1760 0.1754 -0.0006 0.2410 0.2419 0.0009 2.50A->2.40A 0.1880 0.1874 -0.0006 0.2512 0.2526 0.0014 2.40A->2.30A 0.2001 0.2000 -0.0001 0.2624 0.2637 0.0013
Note: For each incremental step of resolution from X->Y, the R-values were calculated at resolution X.
Raw data: BO_merging_stats.csv
#shell d_max d_min #obs #uniq mult. %comp <I> <I/sI> r_mrg r_meas r_pim cc1/2 cc_ano cc* 01 47.35 8.03 13105 1720 7.62 99.59 384.0 40.9 0.038 0.040 0.014 0.999 0.214 0.9997 02 8.03 5.73 23998 2921 8.22 100.00 193.6 28.5 0.063 0.067 0.023 0.998 0.092 0.9995 03 5.73 4.74 28851 3458 8.34 100.00 242.6 29.1 0.061 0.065 0.022 0.998 0.034 0.9995 04 4.74 4.10 36579 4349 8.41 100.00 258.3 27.6 0.065 0.070 0.024 0.998 0.016 0.9995 05 4.10 3.66 41914 4954 8.46 100.00 193.4 21.0 0.090 0.096 0.033 0.997 -0.002 0.9992 06 3.66 3.34 45996 5418 8.49 99.98 121.4 14.0 0.145 0.154 0.052 0.993 0.019 0.9982 07 3.34 3.09 50156 5898 8.50 100.00 73.1 8.6 0.247 0.263 0.089 0.984 0.017 0.9960 08 3.09 2.89 53641 6305 8.51 100.00 44.5 5.5 0.396 0.421 0.143 0.960 0.011 0.9897 09 2.89 2.73 54665 6426 8.51 100.00 27.6 3.4 0.650 0.691 0.235 0.891 0.016 0.9708 10 2.73 2.59 50143 7020 7.14 100.00 18.1 2.0 0.942 1.017 0.377 0.728 -0.006 0.9179 11 2.59 2.50 27420 5353 5.12 99.79 13.5 1.2 1.198 1.338 0.584 0.524 0.025 0.8293 12 2.50 2.40 27592 6777 4.07 97.54 11.2 0.9 1.396 1.613 0.785 0.283 0.008 0.6642 13 2.40 2.30 24246 7300 3.32 89.13 8.7 0.6 1.795 2.145 1.140 0.176 0.007 0.5471