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 |
