6PS9
Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 17 (5-{2-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]ethyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one)
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 | 2017-11-11 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.94645 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 37.944, 44.141, 78.697 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.500 - 1.210 |
R-factor | 0.144 |
Rwork | 0.143 |
R-free | 0.16350 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5dw2 |
RMSD bond length | 0.008 |
RMSD bond angle | 0.962 |
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] | 44.140 | 1.230 |
High resolution limit [Å] | 1.210 | 1.210 |
Rmerge | 0.049 | 0.653 |
Rmeas | 0.057 | 0.763 |
Rpim | 0.029 | 0.391 |
Number of reflections | 40846 | 1895 |
<I/σ(I)> | 17.6 | 2.8 |
Completeness [%] | 99.7 | 94 |
Redundancy | 7.3 | 6.8 |
CC(1/2) | 0.999 | 0.834 |
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 |