4NR7
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 I02 |
Synchrotron site | Diamond |
Beamline | I02 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2013-01-26 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.979 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 35.344, 49.827, 80.554 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 42.380 - 1.200 |
R-factor | 0.12779 |
Rwork | 0.127 |
R-free | 0.14371 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3dwy |
RMSD bond length | 0.009 |
RMSD bond angle | 1.483 |
Data reduction software | XDS |
Data scaling software | SCALA (3.3.21) |
Phasing software | PHASER (2.5.2) |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 49.830 | 49.827 | 1.260 |
High resolution limit [Å] | 1.200 | 3.790 | 1.200 |
Rmerge | 0.032 | 0.015 | 0.308 |
Total number of observations | 9164 | 40572 | |
Number of reflections | 44326 | ||
<I/σ(I)> | 27.6 | 36.3 | 2.6 |
Completeness [%] | 97.9 | 99.4 | 95.3 |
Redundancy | 6.5 | 5.8 | 6.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 277 | 0.20M NH4Cl, 0.1M MES pH 6.0, 20.0% PEG 6K, 10.0% EtGly, VAPOR DIFFUSION, SITTING DROP, temperature 277K |