3UW9
Crystal Structure of the first bromodomain of human BRD4 in complex with a diacetylated histone 4 peptide (H4K8acK12ac)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04 |
Synchrotron site | Diamond |
Beamline | I04 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2010-10-14 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.9763 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 99.600, 99.600, 136.700 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 42.330 - 2.300 |
R-factor | 0.2026 |
Rwork | 0.200 |
R-free | 0.25700 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | Ensemble of PDB entries 2OSS 2ouo 2grc 2oo1 3dai 3d7c |
RMSD bond length | 0.014 |
RMSD bond angle | 1.682 |
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] | 42.330 | 40.250 | 2.420 |
High resolution limit [Å] | 2.300 | 7.270 | 2.300 |
Rmerge | 0.146 | 0.090 | 0.980 |
Total number of observations | 8973 | 39626 | |
Number of reflections | 31295 | ||
<I/σ(I)> | 9.3 | 5.7 | 0.8 |
Completeness [%] | 100.0 | 98.9 | 100 |
Redundancy | 9 | 8 | 8.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8 | 277 | 0.1M Tris, 0.3M LiCl 15% PEG6000, 10% EtGly, VAPOR DIFFUSION, SITTING DROP, temperature 277K, pH 8.0 |