5I86
Crystal structure of the bromodomain of human CREBBP bound to the benzodiazepinone G02778174
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 | 2012-10-02 |
Detector | RAYONIX MX-300 |
Wavelength(s) | 0.9795 |
Spacegroup name | P 1 |
Unit cell lengths | 33.993, 42.002, 49.800 |
Unit cell angles | 96.77, 109.70, 99.39 |
Refinement procedure
Resolution | 40.710 - 1.050 |
R-factor | 0.14 |
Rwork | 0.139 |
R-free | 0.16140 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3dwy |
RMSD bond length | 0.010 |
RMSD bond angle | 1.583 |
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 | 1.090 |
High resolution limit [Å] | 1.050 | 2.260 | 1.050 |
Rmerge | 0.032 | 0.021 | 0.376 |
Total number of observations | 239112 | ||
Number of reflections | 108956 | ||
<I/σ(I)> | 13 | ||
Completeness [%] | 92.7 | 95.8 | 87.8 |
Redundancy | 2.2 | 2.2 | 2.1 |
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 |