4NR6
Crystal structure of the bromodomain of human CREBBP in complex with an oxazepin ligand
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 | 2012-02-11 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.0121 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 89.710, 35.140, 40.400 |
| Unit cell angles | 90.00, 93.00, 90.00 |
Refinement procedure
| Resolution | 30.790 - 1.660 |
| R-factor | 0.1809 |
| Rwork | 0.178 |
| R-free | 0.23050 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3dwy |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.698 |
| Data reduction software | MOSFLM |
| 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] | 30.790 | 30.790 | 1.750 |
| High resolution limit [Å] | 1.660 | 5.250 | 1.660 |
| Rmerge | 0.063 | 0.031 | 0.478 |
| Total number of observations | 1722 | 6655 | |
| Number of reflections | 14891 | ||
| <I/σ(I)> | 10.7 | 16.2 | 1.6 |
| Completeness [%] | 99.0 | 98.5 | 97.9 |
| Redundancy | 3.4 | 3.4 | 3.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 277 | 0.10M MgCl2, 0.1M MES pH 6.0, 20.0% PEG 6K, 10.0% EtGly, VAPOR DIFFUSION, SITTING DROP, temperature 277K |
