7O5C
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-159
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SEALED TUBE |
Source details | RIGAKU MICROMAX-003 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-06-04 |
Detector | DECTRIS PILATUS 200K |
Wavelength(s) | 1.54187 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 82.757, 112.483, 62.702 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 41.870 - 1.800 |
R-factor | 0.1932 |
Rwork | 0.191 |
R-free | 0.22720 |
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] | 41.870 | 41.850 | 1.850 |
High resolution limit [Å] | 1.800 | 8.050 | 1.800 |
Rmerge | 0.060 | 0.017 | 0.227 |
Rmeas | 0.065 | 0.018 | 0.257 |
Rpim | 0.026 | 0.008 | 0.118 |
Total number of observations | 1763 | 8321 | |
Number of reflections | 27429 | 354 | 1953 |
<I/σ(I)> | 21.2 | 54.9 | 4.3 |
Completeness [%] | 99.8 | 99.3 | 97.8 |
Redundancy | 6.1 | 5 | 4.3 |
CC(1/2) | 0.999 | 1.000 | 0.963 |
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 |