7BIW
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-187
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 | 2020-02-27 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.976284 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 82.268, 112.292, 62.413 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.465 - 1.200 |
| R-factor | 0.1794 |
| Rwork | 0.179 |
| R-free | 0.19390 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6qhl |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.262 |
| Data reduction software | DIALS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | MOLREP |
| Refinement software | PHENIX (1.12_2829) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 45.470 | 45.470 | 1.220 |
| High resolution limit [Å] | 1.200 | 6.570 | 1.200 |
| Rmerge | 0.058 | 0.032 | 1.179 |
| Rmeas | 0.061 | 0.033 | 1.231 |
| Rpim | 0.017 | 0.010 | 0.351 |
| Total number of observations | 7257 | 54165 | |
| Number of reflections | 90209 | 633 | 4419 |
| <I/σ(I)> | 17.6 | 67 | 1.8 |
| Completeness [%] | 99.9 | 99.8 | 100 |
| Redundancy | 12.3 | 11.5 | 12.3 |
| CC(1/2) | 1.000 | 1.000 | 0.826 |
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 |
