6B3W
Structure of Hs/AcPRC2 in complex with 5,8-dichloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-ID |
Synchrotron site | APS |
Beamline | 17-ID |
Temperature [K] | 98 |
Detector technology | PIXEL |
Collection date | 2016-10-19 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 1.0 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 70.778, 115.178, 150.967 |
Unit cell angles | 90.00, 102.58, 90.00 |
Refinement procedure
Resolution | 147.340 - 3.050 |
R-factor | 0.227 |
Rwork | 0.224 |
R-free | 0.28200 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5ij7 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.100 |
Data scaling software | Aimless |
Phasing software | CNX |
Refinement software | CNS (2005) |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 147.340 |
High resolution limit [Å] | 3.050 |
Number of reflections | 45666 |
<I/σ(I)> | 12.6 |
Completeness [%] | 98.7 |
Redundancy | 3.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.2 | 286 | 23.0 %w/v PEG monomethyl ether 2000, 0.0050 M TCEP hydrochloride, 0.1 M MES (pH 6.20) |