7QXL
BAZ2A bromodomain in complex with acetylpyrrole derivative compound 77
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 | 2020-05-25 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 37.460, 34.960, 37.827 |
| Unit cell angles | 90.00, 92.74, 90.00 |
Refinement procedure
| Resolution | 37.784 - 1.150 |
| R-factor | 0.1609 |
| Rwork | 0.160 |
| R-free | 0.17960 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5mgj |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.043 |
| 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] | 37.784 | 37.780 | 1.170 |
| High resolution limit [Å] | 1.150 | 6.300 | 1.150 |
| Rmerge | 0.058 | 0.046 | 0.511 |
| Rmeas | 0.064 | 0.051 | 0.579 |
| Rpim | 0.026 | 0.021 | 0.265 |
| Total number of observations | 1210 | 7640 | |
| Number of reflections | 34714 | 225 | 1668 |
| <I/σ(I)> | 14.5 | 28.3 | 3.1 |
| Completeness [%] | 99.5 | 98 | 95.9 |
| Redundancy | 5.9 | 5.4 | 4.6 |
| CC(1/2) | 0.998 | 0.998 | 0.910 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 20% PEG3350, 0.2 M MgCl2 |
