6DQ8
LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR N49 i.e. 2-((2-chlorophenyl)(2-(1-methylpyrrolidin-2-yl)ethoxy)methyl)thieno[3,2-b]pyridine-7-carboxylic acid
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 | 2016-02-22 |
| Detector | RAYONIX MX300-HS |
| Wavelength(s) | 1.00000 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 117.253, 61.754, 46.718 |
| Unit cell angles | 90.00, 92.33, 90.00 |
Refinement procedure
| Resolution | 33.010 - 1.460 |
| R-factor | 0.187 |
| Rwork | 0.186 |
| R-free | 0.21000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5ivb |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.549 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHENIX |
| Refinement software | PHENIX ((1.13_2998: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 33.010 | 1.510 |
| High resolution limit [Å] | 1.460 | 1.490 |
| Rmerge | 0.074 | 0.753 |
| Number of reflections | 55918 | |
| <I/σ(I)> | 21.1 | 1.2 |
| Completeness [%] | 97.2 | 75.7 |
| Redundancy | 5.5 |
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 |
