7QZ0
BAZ2A bromodomain in complex with acetylpyrrole derivative compound 83
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 | 2021-05-31 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.000 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 94.627, 94.627, 33.008 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 47.313 - 2.100 |
R-factor | 0.1759 |
Rwork | 0.174 |
R-free | 0.20360 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5mgj |
RMSD bond length | 0.005 |
RMSD bond angle | 0.803 |
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] | 81.950 | 81.950 | 2.160 |
High resolution limit [Å] | 2.100 | 8.910 | 2.100 |
Rmerge | 0.110 | 0.031 | 1.546 |
Rmeas | 0.113 | 0.033 | 1.596 |
Rpim | 0.026 | 0.009 | 0.389 |
Total number of observations | 190007 | 2281 | 12923 |
Number of reflections | 10043 | 153 | 800 |
<I/σ(I)> | 21.9 | 78.1 | 2.1 |
Completeness [%] | 99.4 | 99.2 | 99.7 |
Redundancy | 18.9 | 14.9 | 16.2 |
CC(1/2) | 0.999 | 0.999 | 0.696 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 20% PEG3350, 0.2 M MgCl2 |