5I7X
BRD9 in complex with Cpd2 (N,N-dimethyl-3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)benzamide)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL17U |
| Synchrotron site | SSRF |
| Beamline | BL17U |
| Temperature [K] | 173 |
| Detector technology | CCD |
| Collection date | 2014-11-01 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 0.97916 |
| Spacegroup name | P 1 |
| Unit cell lengths | 24.640, 34.000, 39.490 |
| Unit cell angles | 68.56, 74.31, 72.95 |
Refinement procedure
| Resolution | 18.067 - 1.175 |
| R-factor | 0.1528 |
| Rwork | 0.152 |
| R-free | 0.16810 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.669 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 18.067 | 18.067 | 1.179 |
| High resolution limit [Å] | 1.175 | 5.406 | 1.175 |
| Rmerge | 0.089 | 0.073 | 0.401 |
| Rmeas | 0.112 | 0.090 | 0.512 |
| Rpim | 0.066 | 0.052 | 0.316 |
| Total number of observations | 83751 | 668 | 842 |
| Number of reflections | 32239 | ||
| <I/σ(I)> | 5.8 | 6.5 | 2.1 |
| Completeness [%] | 86.3 | 72 | 87.1 |
| Redundancy | 2.6 | 2.4 | 2.5 |
| CC(1/2) | 0.984 | 0.980 | 0.863 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 277 | 0.1M Bis-Tris, pH 6.5, 20% PEG 2000 monomethylether |
