6YQ2
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-129
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PETRA III, DESY BEAMLINE P11 |
| Synchrotron site | PETRA III, DESY |
| Beamline | P11 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-07-12 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 1.0332 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 82.781, 112.095, 62.619 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 34.529 - 1.400 |
| R-factor | 0.1792 |
| Rwork | 0.178 |
| R-free | 0.19430 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6qhl |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.009 |
| Data reduction software | DIALS |
| Data scaling software | Aimless (0.7.2) |
| Phasing software | MOLREP |
| Refinement software | PHENIX (1.12_2829) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 66.590 | 66.590 | 1.420 |
| High resolution limit [Å] | 1.400 | 7.540 | 1.400 |
| Rmerge | 0.024 | 0.018 | 0.283 |
| Rmeas | 0.034 | 0.025 | 0.400 |
| Rpim | 0.024 | 0.018 | 0.283 |
| Total number of observations | 711 | 5675 | |
| Number of reflections | 57580 | 427 | 2914 |
| <I/σ(I)> | 12.2 | 24.1 | 2.1 |
| Completeness [%] | 100.0 | 99.9 | 100 |
| Redundancy | 1.9 | 1.7 | 1.9 |
| CC(1/2) | 0.999 | 0.999 | 0.780 |
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 |
