7KHL
BRD4-BD1 Compound6 (methyl 4-(3,5-difluoropyridin-2-yl)-10-methyl-7-((methylsulfonyl)methyl)-11-oxo-3,4,10,11-tetrahydro-1H-1,4,10-triazadibenzo[cd,f]azulene-6-carboxylate)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | CLSI BEAMLINE 08ID-1 |
| Synchrotron site | CLSI |
| Beamline | 08ID-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-09-01 |
| Detector | DECTRIS PILATUS3 X 1M |
| Wavelength(s) | 1.0332 |
| Spacegroup name | P 1 |
| Unit cell lengths | 30.278, 41.812, 54.256 |
| Unit cell angles | 84.58, 76.30, 89.92 |
Refinement procedure
| Resolution | 52.460 - 1.286 |
| R-factor | 0.1943 |
| Rwork | 0.193 |
| R-free | 0.22500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3mxf |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.930 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | BUSTER |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 52.464 | 52.464 | 1.238 |
| High resolution limit [Å] | 1.234 | 5.726 | 1.234 |
| Rmerge | 0.042 | 0.027 | 1.781 |
| Rmeas | 0.052 | 0.033 | 2.364 |
| Rpim | 0.031 | 0.020 | 1.540 |
| Total number of observations | 129516 | 1900 | 95 |
| Number of reflections | 51557 | 733 | 54 |
| <I/σ(I)> | 9.6 | 22.7 | 0.1 |
| Completeness [%] | 69.7 | 98.5 | 8.2 |
| Redundancy | 2.5 | 2.6 | 1.8 |
| CC(1/2) | 0.998 | 0.998 | 0.705 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | EVAPORATION | 8 | 291 | 14% w/v PEG 4K, 0.1 M Tris-HCl pH 8 |
