7QVT
BAZ2A bromodomain in complex with picolinamide derivative fragment 13
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ELETTRA BEAMLINE 5.2R |
| Synchrotron site | ELETTRA |
| Beamline | 5.2R |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-03-01 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 95.144, 95.144, 32.718 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 41.199 - 2.600 |
| R-factor | 0.2096 |
| Rwork | 0.208 |
| R-free | 0.24690 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5mgj |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.604 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.6.2) |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.11.1) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 47.570 | 47.570 | 2.720 |
| High resolution limit [Å] | 2.600 | 9.010 | 2.600 |
| Rmerge | 0.256 | 0.067 | 1.704 |
| Rmeas | 0.269 | 0.071 | 1.791 |
| Rpim | 0.082 | 0.023 | 0.547 |
| Total number of observations | 57564 | 1550 | 6950 |
| Number of reflections | 5425 | 150 | 659 |
| <I/σ(I)> | 8.8 | 26.7 | 1.7 |
| Completeness [%] | 100.0 | 99.5 | 100 |
| Redundancy | 10.6 | 10.3 | 10.5 |
| CC(1/2) | 0.992 | 0.996 | 0.747 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 20% PEG3350, 0.2 M MgCl2 |
