5W0E
CREBBP bromodomain in complex with Cpd19 (3-(7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl)-N-methyl-1-(tetrahydro-2H-pyran-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide)
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 | 2014-09-25 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.979 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 33.815, 49.386, 79.819 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 26.339 - 1.410 |
R-factor | 0.2301 |
Rwork | 0.229 |
R-free | 0.25990 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5i8b |
RMSD bond length | 0.006 |
RMSD bond angle | 0.852 |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 26.339 | 50.000 | 1.630 |
High resolution limit [Å] | 1.400 | 3.380 | 1.570 |
Rmerge | 0.117 | 0.087 | 0.575 |
Rmeas | 0.138 | 0.101 | 0.677 |
Rpim | 0.070 | 0.051 | 0.348 |
Number of reflections | 34991 | ||
<I/σ(I)> | 5.1 | ||
Completeness [%] | 90.4 | 79.5 | 94 |
Redundancy | 3.5 | 3.7 | 3.5 |
CC(1/2) | 0.985 | 0.765 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 6.5 | 277 | 0.2M MgCl2, 0.1M Bis-Tris pH6.5, 22% PEG3350 |