7QVU
BAZ2A bromodomain in complex with acetylpyrrole derivative fragment 25
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 | 2018-03-23 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 95.772, 95.772, 33.135 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 41.470 - 2.400 |
| R-factor | 0.2009 |
| Rwork | 0.199 |
| R-free | 0.24090 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5mgj |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.901 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.6.2) |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.11.1) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 47.890 | 47.890 | 2.490 |
| High resolution limit [Å] | 2.400 | 8.980 | 2.400 |
| Rmerge | 0.300 | 0.060 | 1.579 |
| Rmeas | 0.316 | 0.063 | 1.654 |
| Rpim | 0.096 | 0.020 | 0.490 |
| Total number of observations | 75827 | 1621 | 8156 |
| Number of reflections | 7041 | 157 | 726 |
| <I/σ(I)> | 7.5 | 27.5 | 1.7 |
| Completeness [%] | 100.0 | 99.5 | 100 |
| Redundancy | 10.8 | 10.3 | 11.2 |
| CC(1/2) | 0.993 | 0.999 | 0.774 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 20% PEG3350, 0.2 M MgCl2 |
