6NV2
14-3-3 sigma with RelA/p65 binding site pS45 in complex with DP005
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PETRA III, DESY BEAMLINE P11 |
| Synchrotron site | PETRA III, DESY |
| Beamline | P11 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-07-03 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 1.03320 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 82.150, 112.070, 62.510 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.468 - 1.130 |
| R-factor | 0.1614 |
| Rwork | 0.161 |
| R-free | 0.17950 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3mhr |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.395 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | PHENIX ((1.12_2829: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.470 | 1.150 |
| High resolution limit [Å] | 1.130 | 1.130 |
| Rmerge | 0.046 | 0.217 |
| Rmeas | 0.054 | 0.258 |
| Rpim | 0.029 | |
| Number of reflections | 352244 | |
| <I/σ(I)> | 15.1 | 4.4 |
| Completeness [%] | 98.9 | 99.1 |
| Redundancy | 3.3 | |
| CC(1/2) | 0.995 | 0.929 |
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 |
