5W0I
CREBBP Bromodomain in complex with Cpd8 (1-(3-(7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl)-1-(tetrahydrofuran-3-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)ethan-1-one)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL17B1 |
Synchrotron site | SSRF |
Beamline | BL17B1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-01-05 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.979 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 34.879, 48.602, 80.763 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 31.060 - 1.430 |
R-factor | 0.1752 |
Rwork | 0.174 |
R-free | 0.19200 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | pdbid 5I8B |
RMSD bond length | 0.014 |
RMSD bond angle | 1.479 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | PHENIX (dev_2747) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 31.060 | 50.000 | 1.480 |
High resolution limit [Å] | 1.430 | 3.080 | 1.430 |
Rmerge | 0.094 | 0.072 | 0.530 |
Rmeas | 0.112 | 0.086 | 0.627 |
Rpim | 0.059 | 0.047 | 0.328 |
Number of reflections | 25858 | ||
<I/σ(I)> | 10 | ||
Completeness [%] | 98.8 | 91.7 | 98.5 |
Redundancy | 3.5 | 3.1 | 3.4 |
CC(1/2) | 0.984 | 0.741 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 6.5 | 277 | 0.2 M Li2SO4, 0.1M Bis-Tris pH 6.5, 23% PEG33500 |