7NLE
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-118
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 | 82.422, 112.403, 62.526 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 41.800 - 1.400 |
R-factor | 0.1973 |
Rwork | 0.196 |
R-free | 0.22680 |
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] | 41.800 | 41.800 | 1.420 |
High resolution limit [Å] | 1.400 | 7.670 | 1.400 |
Rmerge | 0.094 | 0.102 | 1.059 |
Rmeas | 0.098 | 0.107 | 1.110 |
Rpim | 0.028 | 0.031 | 0.329 |
Total number of observations | 4612 | 31872 | |
Number of reflections | 57416 | 407 | 2819 |
<I/σ(I)> | 13.4 | 30.7 | 2 |
Completeness [%] | 100.0 | 99.4 | 100 |
Redundancy | 12.5 | 11.3 | 11.3 |
CC(1/2) | 0.997 | 0.991 | 0.911 |
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 |