Project: | TL_step0-10A |
High resolution diffraction limits: | 1.80 Å, 1.70 Å, 1.60 Å, 1.50 Å, 1.40 Å, 1.30 Å |
Initial structure model: | 3n21_edit05_refmac1.pdb |
Merged diffraction data: | AUTOMATIC_DEFAULT_free_R.mtz |
Unmerged diffraction data: | AUTOMATIC_DEFAULT_scaled_unmerged.mtz |
Data with FreeRflag set 0 will be excluded during refinement. |
Working directory: | /public/pairef_datasets/publication_examples/3-2_TL/pairef_TL_step0-10A |
Run date and time: | 2020-05-26 11:52:12 |
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) 1.80A->1.70A 0.1580 0.1596 0.0016 0.1954 0.1943 -0.0011 1.70A->1.60A 0.1624 0.1633 0.0009 0.1959 0.1951 -0.0008 1.60A->1.50A 0.1679 0.1681 0.0002 0.1994 0.1985 -0.0009 1.50A->1.40A 0.1742 0.1744 0.0002 0.2037 0.2038 0.0001 1.40A->1.30A 0.1806 0.1810 0.0004 0.2086 0.2083 -0.0003
Note: For each incremental step of resolution from X->Y, the R-values were calculated at resolution X.
Raw data: TL_step0-10A_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 67.79 4.77 125941 1831 68.78 100.00 26.5 56.8 0.071 0.072 0.008 1.000 0.704 1.0000 02 4.77 3.37 232091 3108 74.68 99.97 28.4 56.4 0.088 0.089 0.010 1.000 0.503 1.0000 03 3.37 2.75 301747 3938 76.62 99.92 11.7 33.1 0.150 0.151 0.017 0.999 0.355 0.9997 04 2.75 2.38 342932 4589 74.73 99.59 5.0 19.5 0.255 0.257 0.029 0.997 0.231 0.9992 05 2.38 2.13 396759 5102 77.77 99.20 2.8 13.4 0.379 0.381 0.042 0.994 0.147 0.9985 06 2.13 1.94 427018 5775 73.94 98.79 1.5 8.4 0.595 0.599 0.068 0.986 0.049 0.9965 07 1.94 1.80 455635 5900 77.23 98.38 0.6 4.8 1.040 1.046 0.117 0.965 0.052 0.9911 08 1.80 1.70 403806 5435 74.30 97.96 0.3 2.8 1.741 1.753 0.200 0.723 0.010 0.9161 09 1.70 1.60 517662 6831 75.78 97.47 0.2 1.6 2.872 2.891 0.326 0.657 0.022 0.8905 10 1.60 1.50 510558 8252 61.87 91.80 0.1 0.8 4.789 4.828 0.598 0.445 0.009 0.7848 11 1.50 1.40 299987 7139 42.02 61.05 0.0 0.2 9.608 9.727 1.445 0.077 0.023 0.3781 12 1.40 1.31 84121 4154 20.25 32.19 0.0 -0.1 20.319 20.855 4.431 0.019 0.010 0.1931