9F71
BAZ2A bromodomain in complex with acetylpyrrole derivative compound 26-TND18
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 | 2020-05-25 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9997 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 93.465, 93.465, 33.190 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 40.472 - 2.350 |
| R-factor | 0.1846 |
| Rwork | 0.182 |
| R-free | 0.22920 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.719 |
| 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] | 80.940 | 2.430 |
| High resolution limit [Å] | 2.350 | 2.350 |
| Rmerge | 0.104 | 0.985 |
| Rmeas | 0.107 | 1.031 |
| Rpim | 0.025 | 0.298 |
| Total number of observations | 126823 | 7930 |
| Number of reflections | 7143 | 681 |
| <I/σ(I)> | 22.1 | 2.5 |
| Completeness [%] | 100.0 | |
| Redundancy | 17.8 | 11.6 |
| CC(1/2) | 0.999 | 0.813 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 20% PEG3350, 0.2 M MgCl2 |
