7QYT
BAZ2A bromodomain in complex with acetylpyrrole derivative compound 80
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 31 2 1 |
| Unit cell lengths | 93.996, 93.996, 33.075 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 46.998 - 2.600 |
| R-factor | 0.2207 |
| Rwork | 0.219 |
| R-free | 0.25680 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5mgj |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.756 |
| 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] | 47.000 | 47.000 | 2.720 |
| High resolution limit [Å] | 2.600 | 9.010 | 2.600 |
| Rmerge | 0.198 | 0.030 | 1.923 |
| Rmeas | 0.203 | 0.032 | 1.973 |
| Rpim | 0.046 | 0.008 | 0.438 |
| Total number of observations | 103184 | 2360 | 12942 |
| Number of reflections | 5355 | 149 | 643 |
| <I/σ(I)> | 16.5 | 74 | 1.9 |
| Completeness [%] | 100.0 | 99.3 | 100 |
| Redundancy | 19.3 | 15.8 | 20.1 |
| CC(1/2) | 0.999 | 1.000 | 0.791 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 20% PEG3350, 0.2 M MgCl2 |
