9QAD
Crystal structure of the SMARCA2 bromodomain bound to a tricyclic pyrimidoindolone inhibitor (compound 17)
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-04-26 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97623 |
| Spacegroup name | P 31 |
| Unit cell lengths | 64.023, 64.023, 88.985 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 34.700 - 2.080 |
| R-factor | 0.198 |
| Rwork | 0.196 |
| R-free | 0.24500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.040 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless |
| Phasing software | AMoRE |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.058 | 2.367 |
| High resolution limit [Å] | 2.077 | 2.077 |
| Rmerge | 0.066 | 0.919 |
| Rmeas | 0.074 | 1.028 |
| Rpim | 0.032 | 0.456 |
| Total number of observations | 66212 | 3182 |
| Number of reflections | 12801 | 638 |
| <I/σ(I)> | 13.4 | 1.8 |
| Completeness [%] | 52.0 | |
| Redundancy | 5.2 | 5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 7 | 277 | 0.01 M ZnCl2, 12 % EG, 17 % PEG6000, 0.1 M Hepes pH 7 |
