7QYE
BAZ2A bromodomain in complex with acetylpyrrole derivative compound 78
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) | 0.9429 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 37.458, 35.021, 37.649 |
| Unit cell angles | 90.00, 92.47, 90.00 |
Refinement procedure
| Resolution | 37.614 - 1.650 |
| R-factor | 0.1823 |
| Rwork | 0.181 |
| R-free | 0.20950 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5mgj |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.050 |
| 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] | 37.614 | 37.610 | 1.680 |
| High resolution limit [Å] | 1.650 | 9.040 | 1.650 |
| Rmerge | 0.118 | 0.055 | 0.457 |
| Rmeas | 0.128 | 0.060 | 0.499 |
| Rpim | 0.050 | 0.025 | 0.197 |
| Total number of observations | 414 | 3552 | |
| Number of reflections | 11883 | 84 | 563 |
| <I/σ(I)> | 8.3 | 12.7 | 3.2 |
| Completeness [%] | 99.8 | 99.3 | 100 |
| Redundancy | 6.2 | 4.9 | 6.3 |
| CC(1/2) | 0.993 | 0.998 | 0.957 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 20% PEG3350, 0.2 M MgCl2 |
