6BGV
LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR 2-((2-chlorophenyl)(2-(piperidin-1-yl)ethoxy)methyl)-1l2-pyrrolo[3,2-b]pyridine-7-carboxylic acid (Compound N40)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-ID |
Synchrotron site | APS |
Beamline | 22-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-12-11 |
Detector | RAYONIX MX300-HS |
Wavelength(s) | 1.000000 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 116.289, 61.883, 46.735 |
Unit cell angles | 90.00, 92.32, 90.00 |
Refinement procedure
Resolution | 30.942 - 1.592 |
R-factor | 0.1685 |
Rwork | 0.168 |
R-free | 0.18400 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5e6h |
RMSD bond length | 0.002 |
RMSD bond angle | 0.554 |
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] | 30.942 | 1.650 |
High resolution limit [Å] | 1.590 | 1.590 |
Rmerge | 0.155 | 0.743 |
Rpim | 0.061 | 0.408 |
Number of reflections | 43550 | 4247 |
<I/σ(I)> | 15 | 3.2 |
Completeness [%] | 98.4 | 96.1 |
Redundancy | 6.8 | 3.4 |
CC(1/2) | 0.645 |
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 |