4NYW
Crystal Structure of the Bromodomain of human CREBBP in complex with a dihydroquinoxalinone ligand
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2011-07-13 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 0.9173 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 34.966, 49.917, 80.160 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.690 - 1.430 |
| R-factor | 0.1638 |
| Rwork | 0.163 |
| R-free | 0.18670 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | Ensemble of PDB entries 3DAI 3hmh 2grc 2oo1 2oss 2ouo 3d7c and 3DWY |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.529 |
| Data reduction software | XDS |
| 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] | 19.690 | 19.690 | 1.500 |
| High resolution limit [Å] | 1.420 | 4.510 | 1.420 |
| Rmerge | 0.097 | 0.059 | 0.866 |
| Number of reflections | 26470 | ||
| <I/σ(I)> | 15.1 | 45.4 | 2 |
| Completeness [%] | 98.4 | 98.9 | 98.4 |
| Redundancy | 11.7 | 13.4 | 7.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 20% PEG 3350, 9% Ethylene Glycol, 0.18M KSCN, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K |
