7BC2
BAZ2A bromodomain in complex with triazole compound MS04-TN04
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 31 2 1 |
| Unit cell lengths | 94.603, 94.603, 32.744 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 47.302 - 2.000 |
| R-factor | 0.1679 |
| Rwork | 0.167 |
| R-free | 0.18550 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5mgj |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.846 |
| Data reduction software | Aimless (0.7.4) |
| 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] | 81.930 | 81.930 | 2.050 |
| High resolution limit [Å] | 2.000 | 8.950 | 2.000 |
| Rmerge | 0.095 | 0.027 | 1.469 |
| Rmeas | 0.097 | 0.028 | 1.518 |
| Rpim | 0.022 | 0.007 | 0.380 |
| Total number of observations | 218667 | 2331 | 13779 |
| Number of reflections | 11620 | 153 | 875 |
| <I/σ(I)> | 22.8 | 81.1 | 2 |
| Completeness [%] | 100.0 | 99.9 | 100 |
| Redundancy | 18.8 | 15.2 | 15.7 |
| CC(1/2) | 1.000 | 1.000 | 0.795 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 20% PEG3350, 0.2 M MgCl2 |
