6YIJ
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 | 2017-09-25 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9763 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 96.694, 96.694, 251.713 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 47.500 - 2.200 |
R-factor | 0.2044 |
Rwork | 0.202 |
R-free | 0.26930 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3dwy |
RMSD bond length | 0.015 |
RMSD bond angle | 2.171 |
Data reduction software | XDS |
Data scaling software | SCALA (3.3.22) |
Phasing software | PHASER (2.5.7) |
Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 47.500 | 47.479 | 2.320 |
High resolution limit [Å] | 2.200 | 6.960 | 2.200 |
Rmerge | 0.047 | 1.438 | |
Rmeas | 0.167 | 0.050 | 1.499 |
Rpim | 0.047 | 0.015 | 0.420 |
Total number of observations | 25135 | 111172 | |
Number of reflections | 61638 | 2203 | 8823 |
<I/σ(I)> | 11.1 | 31.8 | 2 |
Completeness [%] | 100.0 | 99.7 | 100 |
Redundancy | 12.7 | 11.4 | 12.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.3 | 277 | 20% ethylene glycol 21% PEG6K 0.1M tris pH 8.3 0.125M lithium chloride |