7O6F
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-178
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 | 82.802, 112.469, 62.707 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.440 - 2.000 |
| R-factor | 0.1975 |
| Rwork | 0.197 |
| R-free | 0.21560 |
| 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] | 29.990 | 29.990 | 2.050 |
| High resolution limit [Å] | 2.000 | 8.940 | 2.000 |
| Rmerge | 0.102 | 0.049 | 0.274 |
| Rmeas | 0.124 | 0.060 | 0.329 |
| Rpim | 0.069 | 0.034 | 0.177 |
| Total number of observations | 669 | 4408 | |
| Number of reflections | 19924 | 236 | 1452 |
| <I/σ(I)> | 7.8 | 16.2 | 2.9 |
| Completeness [%] | 99.2 | 92 | 99.4 |
| Redundancy | 3.2 | 2.8 | 3 |
| CC(1/2) | 0.931 | 0.991 | 0.918 |
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 |
