7QX9
BAZ2A bromodomain in complex with acetylpyrrole derivative compound 65
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 | 2019-08-07 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 37.528, 34.961, 37.562 |
| Unit cell angles | 90.00, 91.88, 90.00 |
Refinement procedure
| Resolution | 37.542 - 1.500 |
| R-factor | 0.1845 |
| Rwork | 0.183 |
| R-free | 0.21400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5mgj |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.045 |
| 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] | 37.542 | 37.540 | 1.530 |
| High resolution limit [Å] | 1.500 | 8.220 | 1.500 |
| Rmerge | 0.086 | 0.097 | 0.717 |
| Rmeas | 0.094 | 0.108 | 0.781 |
| Rpim | 0.037 | 0.045 | 0.307 |
| Total number of observations | 588 | 4823 | |
| Number of reflections | 15741 | 116 | 760 |
| <I/σ(I)> | 9.8 | 20.2 | 2 |
| Completeness [%] | 99.8 | 99.5 | 100 |
| Redundancy | 6.2 | 5.1 | 6.3 |
| CC(1/2) | 0.996 | 0.992 | 0.822 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 20% PEG3350, 0.2 M MgCl2 |
