6VUJ
Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 15c (N,N-diethyl-3',4'-dimethoxy-6-(1-methyl-5-oxopyrrolidin-3-yl)-[1,1'-biphenyl]-3-sulfonamide)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
Synchrotron site | Australian Synchrotron |
Beamline | MX2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-04-06 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.95372 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 42.830, 52.047, 57.354 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.540 - 1.480 |
R-factor | 0.1785 |
Rwork | 0.177 |
R-free | 0.20820 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5dw2 |
RMSD bond length | 0.006 |
RMSD bond angle | 0.852 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.16_3549) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 42.830 | 1.510 |
High resolution limit [Å] | 1.480 | 1.480 |
Rmerge | 0.069 | 0.695 |
Rpim | 0.028 | 0.297 |
Number of reflections | 21934 | 930 |
<I/σ(I)> | 19.5 | 3.5 |
Completeness [%] | 99.5 | 89.2 |
Redundancy | 13 | 11.8 |
CC(1/2) | 0.999 | 0.870 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 277.15 | 0.2 M sodium nitrate, 35% PEG3350, 6% v/v ethylene glycol |