7QZC
BAZ2A bromodomain in complex with acetylpyrrole derivative compound 104
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 | 94.128, 94.128, 33.231 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 47.064 - 2.100 |
R-factor | 0.1819 |
Rwork | 0.180 |
R-free | 0.20820 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5mgj |
RMSD bond length | 0.005 |
RMSD bond angle | 0.844 |
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] | 81.520 | 81.520 | 2.160 |
High resolution limit [Å] | 2.100 | 8.910 | 2.100 |
Rmerge | 0.167 | 0.041 | 2.135 |
Rmeas | 0.172 | 0.042 | 2.194 |
Rpim | 0.039 | 0.011 | 0.506 |
Total number of observations | 195188 | 2341 | 15116 |
Number of reflections | 10107 | 154 | 811 |
<I/σ(I)> | 14.3 | 54.4 | 1.8 |
Completeness [%] | 100.0 | 99.1 | 100 |
Redundancy | 19.3 | 15.2 | 18.6 |
CC(1/2) | 0.999 | 1.000 | 0.768 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 20% PEG3350, 0.2 M MgCl2 |