7O3S
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-045
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SEALED TUBE |
Source details | RIGAKU MICROMAX-003 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-01-09 |
Detector | DECTRIS PILATUS 200K |
Wavelength(s) | 1.54187 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 82.460, 112.196, 62.486 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 34.410 - 2.000 |
R-factor | 0.1743 |
Rwork | 0.173 |
R-free | 0.20130 |
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] | 34.410 | 34.410 | 2.050 |
High resolution limit [Å] | 2.000 | 8.950 | 2.000 |
Rmerge | 0.071 | 0.023 | 0.277 |
Rmeas | 0.079 | 0.025 | 0.392 |
Rpim | 0.034 | 0.011 | 0.277 |
Total number of observations | 1283 | 201 | |
Number of reflections | 17341 | 261 | 186 |
<I/σ(I)> | 16.9 | 49.3 | 2 |
Completeness [%] | 87.0 | 98.7 | 13.2 |
Redundancy | 4.8 | 4.9 | 1.1 |
CC(1/2) | 0.997 | 1.000 | 0.906 |
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 |