5I80
BRD4 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] | 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 | 43.693, 48.670, 59.933 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 35.307 - 1.450 |
R-factor | 0.1554 |
Rwork | 0.153 |
R-free | 0.20210 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.005 |
RMSD bond angle | 0.811 |
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 | 10.000 | 1.500 |
High resolution limit [Å] | 1.450 | 3.120 | 1.450 |
Rmerge | 0.051 | 0.032 | 0.812 |
Rmeas | 0.056 | ||
Rpim | 0.023 | ||
Total number of observations | 135420 | ||
Number of reflections | 22800 | ||
<I/σ(I)> | 10.5 | ||
Completeness [%] | 97.6 | 95.3 | 96.5 |
Redundancy | 5.9 | 5.4 | 6.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.8 | 20% ethylene glycol, 0.1 M Bis-Tris pH 6.8, 20% polyethylene glycol (PEG) 3350 |