7NZK
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-121
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 | 82.595, 112.193, 62.502 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 41.750 - 1.400 |
R-factor | 0.179 |
Rwork | 0.178 |
R-free | 0.19450 |
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] | 45.550 | 45.550 | 1.420 |
High resolution limit [Å] | 1.400 | 7.670 | 1.400 |
Rmerge | 0.094 | 0.083 | 0.545 |
Rmeas | 0.098 | 0.087 | 0.572 |
Rpim | 0.028 | 0.025 | 0.169 |
Total number of observations | 4714 | 32052 | |
Number of reflections | 57411 | 409 | 2807 |
<I/σ(I)> | 16.2 | 28 | 4.8 |
Completeness [%] | 100.0 | 99.7 | 100 |
Redundancy | 12.6 | 11.5 | 11.4 |
CC(1/2) | 0.997 | 0.994 | 0.916 |
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 |