7BJW
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-154
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 | 82.588, 112.677, 62.780 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 34.500 - 1.400 |
| R-factor | 0.1734 |
| Rwork | 0.172 |
| R-free | 0.19170 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6qhl |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.038 |
| 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] | 34.500 | 34.500 | 1.420 |
| High resolution limit [Å] | 1.400 | 7.670 | 1.400 |
| Rmerge | 0.032 | 0.027 | 0.125 |
| Rmeas | 0.033 | 0.028 | 0.130 |
| Rpim | 0.009 | 0.009 | 0.035 |
| Total number of observations | 3038 | 38229 | |
| Number of reflections | 57819 | 321 | 2855 |
| <I/σ(I)> | 44.3 | 66.9 | 15.5 |
| Completeness [%] | 99.9 | 78.9 | 100 |
| Redundancy | 13.1 | 9.5 | 13.4 |
| CC(1/2) | 1.000 | 0.999 | 0.995 |
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 |
