7QX9
BAZ2A bromodomain in complex with acetylpyrrole derivative compound 65
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 | 37.528, 34.961, 37.562 |
Unit cell angles | 90.00, 91.88, 90.00 |
Refinement procedure
Resolution | 37.542 - 1.500 |
R-factor | 0.1845 |
Rwork | 0.183 |
R-free | 0.21400 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5mgj |
RMSD bond length | 0.009 |
RMSD bond angle | 1.045 |
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] | 37.542 | 37.540 | 1.530 |
High resolution limit [Å] | 1.500 | 8.220 | 1.500 |
Rmerge | 0.086 | 0.097 | 0.717 |
Rmeas | 0.094 | 0.108 | 0.781 |
Rpim | 0.037 | 0.045 | 0.307 |
Total number of observations | 588 | 4823 | |
Number of reflections | 15741 | 116 | 760 |
<I/σ(I)> | 9.8 | 20.2 | 2 |
Completeness [%] | 99.8 | 99.5 | 100 |
Redundancy | 6.2 | 5.1 | 6.3 |
CC(1/2) | 0.996 | 0.992 | 0.822 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 20% PEG3350, 0.2 M MgCl2 |