7QZB
BAZ2A bromodomain in complex with acetylpyrrole derivative compound 98
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 | 94.199, 94.199, 33.088 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 47.099 - 2.151 |
| R-factor | 0.1769 |
| Rwork | 0.176 |
| R-free | 0.21040 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5mgj |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.870 |
| 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] | 81.580 | 81.580 | 2.210 |
| High resolution limit [Å] | 2.150 | 9.120 | 2.150 |
| Rmerge | 0.177 | 0.055 | 1.489 |
| Rmeas | 0.183 | 0.057 | 1.545 |
| Rpim | 0.044 | 0.016 | 0.406 |
| Total number of observations | 156460 | 1898 | 10518 |
| Number of reflections | 9370 | 143 | 752 |
| <I/σ(I)> | 13.5 | 36.7 | 2.1 |
| Completeness [%] | 99.7 | 99.3 | 96.6 |
| Redundancy | 16.7 | 13.3 | 14 |
| CC(1/2) | 0.998 | 0.997 | 0.617 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 20% PEG3350, 0.2 M MgCl2 |
