5I83
Crystal structure of the bromodomain of human CREBBP bound to the benzodiazepinone G02773986
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | CLSI BEAMLINE 08ID-1 |
Synchrotron site | CLSI |
Beamline | 08ID-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-09-09 |
Detector | RAYONIX MX-300 |
Wavelength(s) | 0.9795 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 33.832, 50.885, 80.534 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 31.580 - 1.350 |
R-factor | 0.1467 |
Rwork | 0.144 |
R-free | 0.18770 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3dwy |
RMSD bond length | 0.010 |
RMSD bond angle | 1.463 |
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 | 1.400 |
High resolution limit [Å] | 1.350 | 2.910 | 1.350 |
Rmerge | 0.080 | 0.062 | 0.631 |
Total number of observations | 175849 | ||
Number of reflections | 30903 | ||
<I/σ(I)> | 10.2 | ||
Completeness [%] | 99.8 | 98.6 | 100 |
Redundancy | 5.7 | 5.1 | 5.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 277.15 | 0.2 M potassium thiocyanate, 0.1 M Bis-Tris, pH 5.5, 5% v/v ethylene glycol, 23% PEG3350 |