5I88
BRD4 in complex with Cpd4 ((E)-3-(6-(but-2-en-1-yl)-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)-N,N-dimethylbenzamide)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL17U |
Synchrotron site | SSRF |
Beamline | BL17U |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-11-07 |
Detector | ADSC QUANTUM 4 |
Wavelength(s) | 0.97916 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 44.176, 48.561, 60.200 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 35.615 - 1.400 |
R-factor | 0.1513 |
Rwork | 0.149 |
R-free | 0.20220 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.005 |
RMSD bond angle | 0.757 |
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] | 50.000 | 50.000 | 1.450 |
High resolution limit [Å] | 1.400 | 3.020 | 1.400 |
Rmerge | 0.065 | 0.040 | 0.974 |
Number of reflections | 25580 | ||
<I/σ(I)> | 9 | ||
Completeness [%] | 97.4 | 97.3 | 95.1 |
Redundancy | 7.1 | 6.7 | 6.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.8 | 277 | 20% ethylene glycol, 0.1 M Bis-Tris pH 6.8, 20% polyethylene glycol (PEG) 3350 |