4NR5
Crystal structure of the bromodomain of human CREBBP in complex with an isoxazolyl-benzimidazole ligand
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I24 |
Synchrotron site | Diamond |
Beamline | I24 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2013-03-05 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9686 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 24.697, 44.311, 52.916 |
Unit cell angles | 90.00, 95.87, 90.00 |
Refinement procedure
Resolution | 19.300 - 1.660 |
R-factor | 0.189 |
Rwork | 0.187 |
R-free | 0.22620 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3dwy |
RMSD bond length | 0.015 |
RMSD bond angle | 1.534 |
Data reduction software | XDS |
Data scaling software | SCALA (3.3.20) |
Phasing software | PHASER (2.3.0) |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 19.300 | 19.300 | 1.750 |
High resolution limit [Å] | 1.660 | 5.250 | 1.660 |
Rmerge | 0.033 | 0.018 | 0.565 |
Number of reflections | 13513 | ||
<I/σ(I)> | 17 | 50.2 | 2 |
Completeness [%] | 99.7 | 97.2 | 99.7 |
Redundancy | 3.3 | 3.1 | 3.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 0.20M NaNO3, 20.0% PEG 3350, 10.0% EtGly, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K |