7BJL
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-142
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-05-16 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.9763 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 82.652, 112.681, 62.732 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 34.510 - 1.400 |
| R-factor | 0.1772 |
| Rwork | 0.176 |
| R-free | 0.19300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6qhl |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.211 |
| 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] | 34.510 | 34.510 | 1.420 |
| High resolution limit [Å] | 1.400 | 7.670 | 1.400 |
| Rmerge | 0.144 | 0.188 | 0.799 |
| Rmeas | 0.150 | 0.207 | 0.830 |
| Rpim | 0.042 | 0.079 | 0.224 |
| Total number of observations | 3021 | 38257 | |
| Number of reflections | 57872 | 355 | 2858 |
| <I/σ(I)> | 11.9 | 20.6 | 3 |
| Completeness [%] | 99.9 | 87.3 | 100 |
| Redundancy | 13.1 | 8.5 | 13.4 |
| CC(1/2) | 0.962 | 0.719 | 0.947 |
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 |
