6DQB
LINKED KDM5A JMJ DOMAIN FORMING COVALENT BOND TO INHIBITOR N71 i.e. 2-((3-(4-(dimethylamino)but-2-enamido)phenyl)(2-(piperidin-1-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 | 2016-11-10 |
| Detector | RAYONIX MX300-HS |
| Wavelength(s) | 1.00000 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 117.007, 62.325, 46.751 |
| Unit cell angles | 90.00, 92.24, 90.00 |
Refinement procedure
| Resolution | 37.210 - 1.791 |
| R-factor | 0.1705 |
| Rwork | 0.169 |
| R-free | 0.20050 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5ivb |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.745 |
| 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] | 37.210 | 1.850 |
| High resolution limit [Å] | 1.790 | 1.790 |
| Rmerge | 0.088 | 0.942 |
| Number of reflections | 31641 | |
| <I/σ(I)> | 16.3 | 2.5 |
| Completeness [%] | 100.0 | |
| Redundancy | 5 | 4.7 |
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 |
