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 |
