7QYO
BAZ2A bromodomain in complex with acetylpyrrole derivative compound 79
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 | 2019-10-10 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9133 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 37.390, 35.068, 37.910 |
| Unit cell angles | 90.00, 93.05, 90.00 |
Refinement procedure
| Resolution | 27.320 - 0.983 |
| R-factor | 0.1303 |
| Rwork | 0.130 |
| R-free | 0.13570 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5mgj |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.354 |
| 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] | 37.860 | 37.860 | 1.000 |
| High resolution limit [Å] | 0.980 | 5.390 | 0.980 |
| Rmerge | 0.033 | 0.027 | 0.344 |
| Rmeas | 0.036 | 0.030 | 0.386 |
| Rpim | 0.015 | 0.013 | 0.173 |
| Total number of observations | 330609 | 2089 | 12807 |
| Number of reflections | 55493 | 363 | 2675 |
| <I/σ(I)> | 25.1 | 60.9 | 3.6 |
| Completeness [%] | 99.4 | 97.8 | 97.5 |
| Redundancy | 6 | 5.8 | 4.8 |
| CC(1/2) | 0.999 | 0.996 | 0.949 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 20% PEG3350, 0.2 M MgCl2 |
