3S92
Crystal Structure of the second bromodomain of human BRD3 in complex with the inhibitor JQ1
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I02 |
Synchrotron site | Diamond |
Beamline | I02 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2010-02-28 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.979 |
Spacegroup name | P 2 2 21 |
Unit cell lengths | 33.360, 38.020, 85.790 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 28.450 - 1.360 |
R-factor | 0.1342 |
Rwork | 0.131 |
R-free | 0.18650 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2oo1 |
RMSD bond length | 0.014 |
RMSD bond angle | 1.642 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.3.16) |
Phasing software | PHASER (2.1.4) |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 28.452 | 28.452 | 1.430 |
High resolution limit [Å] | 1.360 | 4.300 | 1.360 |
Rmerge | 0.068 | 0.021 | 0.730 |
Total number of observations | 3586 | 15374 | |
Number of reflections | 24181 | ||
<I/σ(I)> | 11.4 | 23.7 | 1.1 |
Completeness [%] | 99.9 | 98.8 | 99.9 |
Redundancy | 4.4 | 4.2 | 4.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 20% PEG 3350, 0.2M (NH4)2Hcit, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K |