6YIM
Crystal structure of the CREBBP bromodomain in complex with a benzo-diazepine 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 | 2015-09-13 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.976250 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 94.380, 34.680, 40.050 |
| Unit cell angles | 90.00, 107.18, 90.00 |
Refinement procedure
| Resolution | 34.600 - 1.230 |
| R-factor | 0.1411 |
| Rwork | 0.140 |
| R-free | 0.16700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3dwy |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.750 |
| 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] | 34.600 | 34.600 | 1.300 |
| High resolution limit [Å] | 1.230 | 3.890 | 1.230 |
| Rmerge | 0.082 | 0.059 | |
| Rmeas | 0.064 | 0.100 | 0.072 |
| Rpim | 0.036 | 0.057 | 0.041 |
| Number of reflections | 36020 | 1206 | 5196 |
| <I/σ(I)> | 20.7 | 6.9 | 9.7 |
| Completeness [%] | 99.7 | 99.9 | 99.3 |
| Redundancy | 2.9 | 2.9 | 2.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 20% PEG3350 10% ethylene glycol 0.2M sodium fluoride |
