7O34
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-043
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04 |
Synchrotron site | Diamond |
Beamline | I04 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-02-20 |
Detector | DECTRIS EIGER2 XE 16M |
Wavelength(s) | 0.7749 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 82.553, 112.318, 62.580 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.580 - 1.200 |
R-factor | 0.1893 |
Rwork | 0.188 |
R-free | 0.20640 |
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] | 62.580 | 62.580 | 1.220 |
High resolution limit [Å] | 1.200 | 6.570 | 1.200 |
Rmerge | 0.043 | 0.041 | 0.367 |
Rmeas | 0.051 | 0.049 | 0.464 |
Rpim | 0.025 | 0.026 | 0.279 |
Total number of observations | 1233 | 7497 | |
Number of reflections | 58640 | 309 | 3072 |
<I/σ(I)> | 11.3 | 33.4 | 2 |
Completeness [%] | 65.0 | 48.3 | 69.7 |
Redundancy | 3.4 | 4 | 2.4 |
CC(1/2) | 0.998 | 0.994 | 0.823 |
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 |