7QWY
BAZ2A bromodomain in complex with acetylpyrrole derivative compound 61
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ELETTRA BEAMLINE 11.2C |
| Synchrotron site | ELETTRA |
| Beamline | 11.2C |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-10-10 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9133 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 94.365, 94.365, 33.063 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 47.183 - 2.443 |
| R-factor | 0.2202 |
| Rwork | 0.218 |
| R-free | 0.25440 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5mgj |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.048 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.11.1) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 47.183 | 47.180 | 2.540 |
| High resolution limit [Å] | 2.440 | 8.810 | 2.440 |
| Rmerge | 0.156 | 0.038 | 1.376 |
| Rmeas | 0.161 | 0.040 | 1.418 |
| Rpim | 0.037 | 0.010 | 0.338 |
| Total number of observations | 2497 | 12395 | |
| Number of reflections | 6468 | 159 | 726 |
| <I/σ(I)> | 15.6 | 54.1 | 2.7 |
| Completeness [%] | 99.9 | 99 | 99.7 |
| Redundancy | 19 | 15.7 | 17.1 |
| CC(1/2) | 0.999 | 0.999 | 0.948 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 20% PEG3350, 0.2 M MgCl2 |
