6YPY
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-123
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I24 |
| Synchrotron site | Diamond |
| Beamline | I24 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-04-18 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.96862 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 82.598, 112.444, 62.555 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 34.465 - 1.400 |
| R-factor | 0.1723 |
| Rwork | 0.171 |
| R-free | 0.19250 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6qhl |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.063 |
| 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] | 56.220 | 56.220 | 1.420 |
| High resolution limit [Å] | 1.400 | 7.670 | 1.400 |
| Rmerge | 0.046 | 0.046 | 0.157 |
| Rmeas | 0.065 | 0.064 | 0.223 |
| Rpim | 0.046 | 0.046 | 0.157 |
| Total number of observations | 679 | 5448 | |
| Number of reflections | 57549 | 408 | 2797 |
| <I/σ(I)> | 11.1 | 16.9 | 4.3 |
| Completeness [%] | 100.0 | 99.7 | 100 |
| Redundancy | 1.9 | 1.7 | 1.9 |
| CC(1/2) | 0.993 | 0.986 | 0.922 |
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 |
