9F78
BAZ2A bromodomain in complex with acetylpyrrole derivative compound 28-TN23
This is a non-PDB format compatible entry.
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 | 2019-08-07 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 43.024, 54.360, 90.159 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 38.829 - 1.700 |
| R-factor | 0.211 |
| Rwork | 0.209 |
| R-free | 0.25220 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.833 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.11.1_2575)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.550 | 1.730 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.071 | 0.442 |
| Rmeas | 0.079 | 0.484 |
| Rpim | 0.033 | 0.192 |
| Total number of observations | 127373 | 6749 |
| Number of reflections | 22981 | 1148 |
| <I/σ(I)> | 12.6 | 3 |
| Completeness [%] | 96.7 | |
| Redundancy | 5.5 | 5.9 |
| CC(1/2) | 0.997 | 0.924 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 20% PEG3350, 0.2 M MgCl2 |
