7B7I
BAZ2A bromodomain in complex with triazole compound MS04-TN02
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 | 37.349, 35.046, 37.691 |
| Unit cell angles | 90.00, 92.05, 90.00 |
Refinement procedure
| Resolution | 37.667 - 1.150 |
| R-factor | 0.1395 |
| Rwork | 0.139 |
| R-free | 0.16290 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5mgj |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.958 |
| 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] | 37.670 | 37.670 | 1.170 |
| High resolution limit [Å] | 1.150 | 6.300 | 1.150 |
| Rmerge | 0.050 | 0.037 | 0.436 |
| Rmeas | 0.055 | 0.042 | 0.527 |
| Rpim | 0.022 | 0.018 | 0.286 |
| Total number of observations | 185096 | 1219 | 3104 |
| Number of reflections | 32754 | 224 | 993 |
| <I/σ(I)> | 16.2 | 36.3 | 2.6 |
| Completeness [%] | 94.4 | 97.8 | 57.7 |
| Redundancy | 5.7 | 5.4 | 3.1 |
| CC(1/2) | 0.998 | 0.995 | 0.789 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 20% PEG3350, 0.2 M MgCl2 |
