7NVI
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-186
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 | 82.233, 112.401, 62.425 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.470 - 1.200 |
R-factor | 0.1826 |
Rwork | 0.182 |
R-free | 0.19510 |
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] | 66.370 | 66.370 | 1.220 |
High resolution limit [Å] | 1.200 | 6.570 | 1.200 |
Rmerge | 0.040 | 0.040 | 0.476 |
Rmeas | 0.042 | 0.043 | 0.495 |
Rpim | 0.012 | 0.014 | 0.136 |
Total number of observations | 7136 | 55909 | |
Number of reflections | 89941 | 626 | 4344 |
<I/σ(I)> | 28.2 | 88.9 | 3.9 |
Completeness [%] | 99.6 | 98.8 | 98.8 |
Redundancy | 12.8 | 11.4 | 12.9 |
CC(1/2) | 0.997 | 0.955 | 0.905 |
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 |