7BKH
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-153
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 | 82.598, 112.440, 62.688 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 34.490 - 1.400 |
R-factor | 0.1792 |
Rwork | 0.178 |
R-free | 0.19720 |
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] | 34.490 | 34.490 | 1.420 |
High resolution limit [Å] | 1.400 | 7.670 | 1.400 |
Rmerge | 0.185 | 0.092 | 0.511 |
Rmeas | 0.193 | 0.097 | 0.531 |
Rpim | 0.053 | 0.030 | 0.142 |
Total number of observations | 3971 | 37378 | |
Number of reflections | 56675 | 366 | 2727 |
<I/σ(I)> | 8.6 | 10.7 | 3.7 |
Completeness [%] | 98.5 | 90.6 | 96.8 |
Redundancy | 13.2 | 10.8 | 13.7 |
CC(1/2) | 0.989 | 0.990 | 0.938 |
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 |