7QZ4
BAZ2A bromodomain in complex with acetylpyrrole derivative compound 87
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 | 2021-05-31 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 94.283, 94.283, 33.091 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 47.142 - 2.300 |
| R-factor | 0.1858 |
| Rwork | 0.184 |
| R-free | 0.22150 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5mgj |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.945 |
| 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] | 81.650 | 81.650 | 2.380 |
| High resolution limit [Å] | 2.300 | 8.910 | 2.300 |
| Rmerge | 0.207 | 0.111 | 1.555 |
| Rmeas | 0.213 | 0.116 | 1.616 |
| Rpim | 0.050 | 0.031 | 0.433 |
| Total number of observations | 139876 | 2319 | 10341 |
| Number of reflections | 7731 | 155 | 764 |
| <I/σ(I)> | 10.4 | 25.9 | 1.8 |
| Completeness [%] | 100.0 | 99.9 | 99.9 |
| Redundancy | 18.1 | 15 | 13.5 |
| CC(1/2) | 0.995 | 0.994 | 0.764 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 20% PEG3350, 0.2 M MgCl2 |
