5I89
Crystal structure of the bromodomain of human CREBBP bound to the benzodiazepinone G02857790
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-F |
| Synchrotron site | APS |
| Beamline | 21-ID-F |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-06-28 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.9786 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 94.283, 34.321, 40.005 |
| Unit cell angles | 90.00, 106.82, 90.00 |
Refinement procedure
| Resolution | 45.130 - 1.070 |
| R-factor | 0.1176 |
| Rwork | 0.117 |
| R-free | 0.13710 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3dwy |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.380 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0069) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.110 |
| High resolution limit [Å] | 1.070 | 2.310 | 1.070 |
| Rmerge | 0.069 | 0.056 | 0.207 |
| Rmeas | 0.083 | ||
| Rpim | 0.045 | ||
| Total number of observations | 189285 | ||
| Number of reflections | 53632 | ||
| <I/σ(I)> | 11.6 | ||
| Completeness [%] | 99.0 | 96.2 | 97.3 |
| Redundancy | 3.5 | 3.3 | 3.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277.15 | 0.2 M calcium acetate hydrate, and 20% w/v PEG3350 |
