6AY5
CREBBP bromodomain in complex with Cpd17 (5-(7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl)-3-methylbenzo[d]thiazol-2(3H)-one)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL17U1 |
Synchrotron site | SSRF |
Beamline | BL17U1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-03-23 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.9793 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 34.435, 49.232, 80.965 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 26.229 - 1.440 |
R-factor | 0.1644 |
Rwork | 0.163 |
R-free | 0.18380 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | pdbid 5I8B |
RMSD bond length | 0.013 |
RMSD bond angle | 1.335 |
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] | 50.000 | 50.000 | 1.490 |
High resolution limit [Å] | 1.440 | 3.100 | 1.440 |
Rmerge | 0.081 | 0.063 | 0.978 |
Rmeas | 0.085 | 0.069 | |
Rpim | 0.033 | 0.026 | 0.395 |
Total number of observations | 178474 | ||
Number of reflections | 25692 | 2703 | 2519 |
<I/σ(I)> | 9.8 | ||
Completeness [%] | 99.5 | 97.3 | 100 |
Redundancy | 6.9 | 6.8 | 6.9 |
CC(1/2) | 0.994 | 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 |