7QWF
BAZ2A bromodomain in complex with acetylpyrrole derivative compound 45
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ELETTRA BEAMLINE 5.2R |
| Synchrotron site | ELETTRA |
| Beamline | 5.2R |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-11-09 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 93.876, 93.876, 33.033 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 40.650 - 2.250 |
| R-factor | 0.2006 |
| Rwork | 0.199 |
| R-free | 0.24170 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5mgj |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.902 |
| 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] | 46.940 | 46.940 | 2.320 |
| High resolution limit [Å] | 2.250 | 9.000 | 2.250 |
| Rmerge | 0.146 | 0.039 | 1.279 |
| Rmeas | 0.154 | 0.041 | 1.339 |
| Rpim | 0.047 | 0.013 | 0.394 |
| Total number of observations | 86458 | 1520 | 8291 |
| Number of reflections | 8151 | 147 | 733 |
| <I/σ(I)> | 13 | 46.9 | 2.4 |
| Completeness [%] | 100.0 | 98.8 | 100 |
| Redundancy | 10.6 | 10.3 | 11.3 |
| CC(1/2) | 0.998 | 0.998 | 0.861 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 20% PEG3350, 0.2 M MgCl2 |
