7QVV
BAZ2A bromodomain in complex with pyridone derivative fragment 36
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ELETTRA BEAMLINE 5.2R |
| Synchrotron site | ELETTRA |
| Beamline | 5.2R |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-03-26 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 91.446, 91.446, 32.627 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 30.167 - 2.601 |
| R-factor | 0.2275 |
| Rwork | 0.226 |
| R-free | 0.26120 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5mgj |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.088 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.3) |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.11.1) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 45.720 | 45.720 | 2.720 |
| High resolution limit [Å] | 2.600 | 9.010 | 2.600 |
| Rmerge | 0.209 | 0.058 | 1.408 |
| Rmeas | 0.221 | 0.062 | 1.486 |
| Rpim | 0.069 | 0.020 | 0.471 |
| Total number of observations | 50649 | 1374 | 6012 |
| Number of reflections | 5008 | 138 | 611 |
| <I/σ(I)> | 10.6 | 29 | 2 |
| Completeness [%] | 99.9 | 98.8 | 100 |
| Redundancy | 10.1 | 10 | 9.8 |
| CC(1/2) | 0.994 | 0.998 | 0.661 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 20% PEG3350, 0.2 M MgCl2 |
