7O6M
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-097
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 | 2019-05-16 |
Detector | DECTRIS EIGER2 XE 16M |
Wavelength(s) | 0.9763 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 82.328, 112.518, 62.677 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 34.130 - 1.400 |
R-factor | 0.1775 |
Rwork | 0.176 |
R-free | 0.20060 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6qhl |
Data reduction software | autoPROC |
Data scaling software | Aimless (0.7.2) |
Phasing software | MOLREP |
Refinement software | PHENIX (1.19_4092) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 34.410 | 34.410 | 1.420 |
High resolution limit [Å] | 1.400 | 7.670 | 1.400 |
Rmerge | 0.015 | 0.007 | 0.280 |
Rmeas | 0.021 | 0.009 | 0.396 |
Rpim | 0.015 | 0.007 | 0.280 |
Total number of observations | 669 | 5265 | |
Number of reflections | 57378 | 401 | 2696 |
<I/σ(I)> | 20.4 | 49.3 | 2.6 |
Completeness [%] | 99.8 | 99.1 | 96.5 |
Redundancy | 1.9 | 1.7 | 2 |
CC(1/2) | 1.000 | 1.000 | 0.803 |
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 |