7R01
BAZ2A bromodomain in complex with N-acetylpiperazine derivative fragment 18
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE MASSIF-1 |
| Synchrotron site | ESRF |
| Beamline | MASSIF-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-06-15 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 0.966 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 94.652, 94.652, 32.741 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 47.326 - 2.256 |
| R-factor | 0.1806 |
| Rwork | 0.179 |
| R-free | 0.21040 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5mgj |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.806 |
| 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] | 81.970 | 81.970 | 2.330 |
| High resolution limit [Å] | 2.256 | 9.020 | 2.260 |
| Rmerge | 0.042 | 0.018 | 0.309 |
| Rmeas | 0.050 | 0.022 | 0.368 |
| Rpim | 0.026 | 0.011 | 0.195 |
| Total number of observations | 430 | 2483 | |
| Number of reflections | 7649 | 143 | 744 |
| <I/σ(I)> | 15.6 | 45.1 | 3.2 |
| Completeness [%] | 93.9 | 94.6 | 98.4 |
| Redundancy | 3.2 | 3 | 3.3 |
| CC(1/2) | 0.999 | 1.000 | 0.916 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 20% PEG3350, 0.2 M MgCl2 |
