7QYU
BAZ2A bromodomain in complex with acetylpyrrole derivative compound 88
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 | 2020-02-20 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9429 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 37.127, 35.465, 37.864 |
| Unit cell angles | 90.00, 92.49, 90.00 |
Refinement procedure
| Resolution | 27.079 - 1.500 |
| R-factor | 0.1602 |
| Rwork | 0.159 |
| R-free | 0.20280 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5mgj |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.040 |
| 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] | 37.830 | 37.830 | 1.530 |
| High resolution limit [Å] | 1.500 | 8.220 | 1.500 |
| Rmerge | 0.066 | 0.031 | 0.734 |
| Rmeas | 0.073 | 0.035 | 0.804 |
| Rpim | 0.029 | 0.015 | 0.324 |
| Total number of observations | 98850 | 545 | 4636 |
| Number of reflections | 15823 | 109 | 779 |
| <I/σ(I)> | 15.1 | 44.7 | 2.2 |
| Completeness [%] | 99.2 | 96.9 | 99 |
| Redundancy | 6.2 | 5 | 6 |
| CC(1/2) | 0.999 | 0.999 | 0.894 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 20% PEG3350, 0.2 M MgCl2 |
