5VZS
BRD4-BD1 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 | 2014-11-30 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 1 |
| Unit cell lengths | 29.986, 41.878, 59.895 |
| Unit cell angles | 102.08, 106.79, 89.36 |
Refinement procedure
| Resolution | 29.227 - 1.707 |
| R-factor | 0.194 |
| Rwork | 0.192 |
| R-free | 0.22620 |
| Structure solution method | MIR |
| Starting model (for MR) | pdbid 5KU3 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.922 |
| Data reduction software | HKL-2000 |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (dev_2747) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.227 | 1.760 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Number of reflections | 28278 | 2666 |
| <I/σ(I)> | 15.9 | 3.5 |
| Completeness [%] | 96.1 | 89.9 |
| Redundancy | 3.5 | 3.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 277 | 20% PEG 3350, 0.2 M sodium formate |
