7QYW
BAZ2A bromodomain in complex with acetylpyrrole derivative compound 111
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 | 2020-10-15 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9718 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 94.557, 94.557, 33.174 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 47.278 - 2.100 |
| R-factor | 0.1822 |
| Rwork | 0.181 |
| R-free | 0.20950 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5mgj |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.819 |
| 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] | 81.890 | 81.890 | 2.160 |
| High resolution limit [Å] | 2.100 | 8.910 | 2.100 |
| Rmerge | 0.094 | 0.033 | 1.254 |
| Rmeas | 0.097 | 0.035 | 1.311 |
| Rpim | 0.023 | 0.009 | 0.374 |
| Total number of observations | 181746 | 2302 | 9690 |
| Number of reflections | 10169 | 156 | 803 |
| <I/σ(I)> | 19.4 | 62.9 | 2.1 |
| Completeness [%] | 100.0 | 99.9 | 100 |
| Redundancy | 17.9 | 14.8 | 12.1 |
| CC(1/2) | 1.000 | 1.000 | 0.864 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 20% PEG3350, 0.2 M MgCl2 |
