7BJF
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-069
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 | 82.759, 112.385, 62.752 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 34.128 - 1.400 |
| R-factor | 0.1821 |
| Rwork | 0.181 |
| R-free | 0.19810 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6qhl |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.794 |
| 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] | 56.190 | 56.190 | 1.420 |
| High resolution limit [Å] | 1.400 | 7.670 | 1.400 |
| Rmerge | 0.038 | 0.026 | 0.566 |
| Rmeas | 0.042 | 0.029 | 0.649 |
| Rpim | 0.019 | 0.014 | 0.309 |
| Total number of observations | 1613 | 10267 | |
| Number of reflections | 55712 | 382 | 4998 |
| <I/σ(I)> | 13.6 | 30.4 | 1.9 |
| Completeness [%] | 96.6 | 95.1 | 87 |
| Redundancy | 4.9 | 4.2 | 4.2 |
| CC(1/2) | 0.999 | 0.999 | 0.721 |
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 |
