7QWU
BAZ2A bromodomain in complex with acetylpyrrole derivative compound 44
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 | 2020-02-20 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.94 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 37.521, 34.905, 37.564 |
| Unit cell angles | 90.00, 92.14, 90.00 |
Refinement procedure
| Resolution | 37.495 - 1.600 |
| R-factor | 0.1966 |
| Rwork | 0.195 |
| R-free | 0.23690 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5mgj |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.916 |
| 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] | 37.540 | 37.540 | 1.630 |
| High resolution limit [Å] | 1.600 | 8.760 | 1.600 |
| Rmerge | 0.063 | 0.034 | 0.674 |
| Rmeas | 0.069 | 0.037 | 0.736 |
| Rpim | 0.027 | 0.015 | 0.291 |
| Total number of observations | 81456 | 418 | 3977 |
| Number of reflections | 13006 | 86 | 637 |
| <I/σ(I)> | 17.9 | 45.6 | 2.6 |
| Completeness [%] | 99.9 | 94.6 | 99.1 |
| Redundancy | 6.3 | 4.9 | 6.2 |
| CC(1/2) | 0.999 | 0.999 | 0.838 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 20% PEG3350, 0.2 M MgCl2 |
