7QX2
BAZ2A bromodomain in complex with acetylpyrrole derivative compound 63
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 | 2019-08-07 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 37.272, 35.071, 37.900 |
| Unit cell angles | 90.00, 93.34, 90.00 |
Refinement procedure
| Resolution | 37.835 - 1.428 |
| R-factor | 0.1349 |
| Rwork | 0.134 |
| R-free | 0.15580 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5mgj |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.100 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.11.1) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 37.840 | 37.840 | 1.450 |
| High resolution limit [Å] | 1.428 | 7.820 | 1.430 |
| Rmerge | 0.074 | 0.093 | 0.198 |
| Rmeas | 0.081 | 0.103 | 0.219 |
| Rpim | 0.032 | 0.041 | 0.092 |
| Total number of observations | 673 | 4579 | |
| Number of reflections | 18190 | 126 | 856 |
| <I/σ(I)> | 15.2 | 21.7 | 6 |
| Completeness [%] | 99.2 | 98.6 | 93.7 |
| Redundancy | 6.2 | 5.3 | 5.3 |
| CC(1/2) | 0.996 | 0.996 | 0.985 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 20% PEG3350, 0.2 M MgCl2 |
