6YIL
Crystal structure of the CREBBP bromodomain in complex with a tetrahydroquinoxaline ligand
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-09-21 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9763 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 94.260, 34.620, 40.110 |
| Unit cell angles | 90.00, 107.29, 90.00 |
Refinement procedure
| Resolution | 38.000 - 1.220 |
| R-factor | 0.133 |
| Rwork | 0.132 |
| R-free | 0.15110 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3dwy |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.704 |
| Data reduction software | XDS |
| Data scaling software | SCALA (3.3.22) |
| Phasing software | PHASER (2.5.7) |
| Refinement software | REFMAC (5.8.0131) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 38.000 | 38.000 | 1.290 |
| High resolution limit [Å] | 1.220 | 3.860 | 1.220 |
| Rmerge | 0.076 | 0.072 | |
| Rmeas | 0.074 | 0.092 | 0.088 |
| Rpim | 0.041 | 0.051 | 0.050 |
| Number of reflections | 35941 | 1228 | 5117 |
| <I/σ(I)> | 15.6 | 7.1 | 8.3 |
| Completeness [%] | 97.1 | 99.4 | 95.1 |
| Redundancy | 3 | 3 | 2.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 20% PEG3350 10% ethylene glycol 0.2M sodium acetate |
