8QAR
Crystal Structure of the first bromodomain of BRD4 in complex with acetyl-pyrrole derivative compound 98
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 | 2022-11-28 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 37.320, 44.380, 78.415 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.208 - 1.500 |
R-factor | 0.1676 |
Rwork | 0.166 |
R-free | 0.20080 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.009 |
RMSD bond angle | 1.053 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX ((1.11.1_2575: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 78.420 | 1.530 |
High resolution limit [Å] | 1.500 | 1.500 |
Rmerge | 0.150 | 1.187 |
Rmeas | 0.156 | 1.242 |
Rpim | 0.045 | 0.360 |
Total number of observations | 265637 | 12284 |
Number of reflections | 21574 | 1052 |
<I/σ(I)> | 9.6 | 2.2 |
Completeness [%] | 100.0 | |
Redundancy | 12.3 | 11.7 |
CC(1/2) | 0.994 | 0.770 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 16% PEG 3350, 20% ethylene glycol |