6BGX
LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR 2-((2-chlorophenyl)((4,4-difluorocyclohexyl)methoxy)methyl)-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid(Compound N42)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-BM |
Synchrotron site | APS |
Beamline | 22-BM |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-12-19 |
Detector | RAYONIX MX300-HS |
Wavelength(s) | 1.00000 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 115.365, 61.850, 46.541 |
Unit cell angles | 90.00, 92.36, 90.00 |
Refinement procedure
Resolution | 46.501 - 1.882 |
R-factor | 0.2004 |
Rwork | 0.199 |
R-free | 0.23560 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5e6h |
RMSD bond length | 0.002 |
RMSD bond angle | 0.506 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHENIX |
Refinement software | PHENIX (dev_2863) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 46.501 | 1.920 |
High resolution limit [Å] | 1.880 | 1.880 |
Rmerge | 0.123 | 0.808 |
Rpim | 0.052 | 0.432 |
Number of reflections | 25780 | 2062 |
<I/σ(I)> | 21.3 | 3 |
Completeness [%] | 96.8 | 78.5 |
Redundancy | 6.3 | 3.5 |
CC(1/2) | 0.681 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 289 | 1.2-1.35 M (NH4)2SO4, 0.1 M Tris-HCl (pH 8.6-9.2), 0-20% glycerol, 25 mM (Na/K) dibasic/monobasic phosphate |