6AY3
CREBBP bromodomain in complex with Cpd16 (5-(7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl)-N-methyl-1H-indole-3-carboxamide)
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 1 21 1 |
| Unit cell lengths | 33.910, 80.448, 48.522 |
| Unit cell angles | 90.00, 109.06, 90.00 |
Refinement procedure
| Resolution | 29.775 - 1.391 |
| R-factor | 0.2036 |
| Rwork | 0.202 |
| R-free | 0.23720 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | pdbid 5I8B |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.421 |
| 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 | 1.440 |
| High resolution limit [Å] | 1.390 | 2.990 | 1.390 |
| Rmerge | 0.084 | 0.050 | 0.677 |
| Rmeas | 0.099 | 0.058 | 0.798 |
| Rpim | 0.051 | 0.030 | 0.417 |
| Total number of observations | 181476 | ||
| Number of reflections | 49193 | 4997 | 4889 |
| <I/σ(I)> | 8 | ||
| Completeness [%] | 99.8 | 99.4 | 99.9 |
| Redundancy | 3.7 | 3.8 | 3.6 |
| CC(1/2) | 0.995 | 0.653 |
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 |
