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 |