7B82
BAZ2A bromodomain in complex with triazole compound MS04-TN03
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 | 2020-10-15 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9718 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 37.399, 34.769, 37.575 |
| Unit cell angles | 90.00, 92.28, 90.00 |
Refinement procedure
| Resolution | 37.545 - 1.250 |
| R-factor | 0.1526 |
| Rwork | 0.151 |
| R-free | 0.18050 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5mgj |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.975 |
| Data reduction software | Aimless |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.11.1) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 37.550 | 37.550 | 1.270 |
| High resolution limit [Å] | 1.250 | 6.850 | 1.250 |
| Rmerge | 0.066 | 0.053 | 0.748 |
| Rmeas | 0.072 | 0.059 | 0.832 |
| Rpim | 0.029 | 0.024 | 0.358 |
| Total number of observations | 162487 | 958 | 6416 |
| Number of reflections | 26295 | 176 | 1229 |
| <I/σ(I)> | 11.6 | 27.1 | 1.9 |
| Completeness [%] | 98.0 | 96.9 | 94.3 |
| Redundancy | 6.2 | 5.4 | 5.2 |
| CC(1/2) | 0.998 | 0.997 | 0.802 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 20% PEG3350, 0.2 M MgCl2 |
