7QYV
BAZ2A bromodomain in complex with acetylpyrrole derivative compound 109
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 | 2020-05-25 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9998 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 93.902, 93.902, 33.232 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 30.763 - 2.250 |
| R-factor | 0.1942 |
| Rwork | 0.192 |
| R-free | 0.23690 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5mgj |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.796 |
| 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] | 81.320 | 81.320 | 2.320 |
| High resolution limit [Å] | 2.250 | 9.000 | 2.250 |
| Rmerge | 0.131 | 0.035 | 1.375 |
| Rmeas | 0.135 | 0.037 | 1.425 |
| Rpim | 0.031 | 0.010 | 0.366 |
| Total number of observations | 150785 | 2223 | 11363 |
| Number of reflections | 8214 | 148 | 750 |
| <I/σ(I)> | 18.9 | 59.7 | 2.6 |
| Completeness [%] | 100.0 | 99 | 99.9 |
| Redundancy | 18.4 | 15 | 15.2 |
| CC(1/2) | 0.999 | 0.999 | 0.865 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 20% PEG3350, 0.2 M MgCl2 |
