7NWS
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-185
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-02-27 |
Detector | DECTRIS EIGER2 XE 16M |
Wavelength(s) | 0.976284 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 82.338, 112.292, 62.576 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 56.150 - 1.200 |
R-factor | 0.1867 |
Rwork | 0.186 |
R-free | 0.20180 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6qhl |
Data reduction software | DIALS |
Data scaling software | Aimless (0.7.4) |
Phasing software | MOLREP |
Refinement software | PHENIX (1.19_4092) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 62.580 | 62.580 | 1.220 |
High resolution limit [Å] | 1.200 | 6.570 | 1.200 |
Rmerge | 0.060 | 0.039 | 0.779 |
Rmeas | 0.063 | 0.042 | 0.814 |
Rpim | 0.018 | 0.013 | 0.230 |
Total number of observations | 7126 | 53689 | |
Number of reflections | 89646 | 633 | 4283 |
<I/σ(I)> | 18.1 | 67.2 | 1.9 |
Completeness [%] | 99.1 | 99.2 | 97.5 |
Redundancy | 12.4 | 11.3 | 12.5 |
CC(1/2) | 0.998 | 0.984 | 0.862 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.1 | 277 | 0.095 M HEPES Na pH 7.1, 27% PEG400, 0.19M Calcium chloride, 5% Glycerol |