7NLA
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-119
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I24 |
Synchrotron site | Diamond |
Beamline | I24 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-04-18 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.96862 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 82.722, 112.880, 62.580 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 41.910 - 1.400 |
R-factor | 0.1817 |
Rwork | 0.181 |
R-free | 0.20200 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6qhl |
Data reduction software | DIALS |
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] | 41.910 | 41.910 | 1.420 |
High resolution limit [Å] | 1.400 | 7.670 | 1.400 |
Rmerge | 0.124 | 0.136 | 0.391 |
Rmeas | 0.129 | 0.143 | 0.409 |
Rpim | 0.036 | 0.042 | 0.119 |
Total number of observations | 4805 | 33021 | |
Number of reflections | 57929 | 413 | 2842 |
<I/σ(I)> | 14.3 | 21.3 | 5.7 |
Completeness [%] | 100.0 | 99.4 | 100 |
Redundancy | 12.8 | 11.6 | 11.6 |
CC(1/2) | 0.992 | 0.986 | 0.956 |
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 |