6DQ6
LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR N44 i.e. 3-((2-(pyridin-2-yl)-6-(4-(vinylsulfonyl)-1,4-diazepan-1-yl)pyrimidin-4-yl)amino)propanoic 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 MX300HE |
| Wavelength(s) | 1.00000 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 117.319, 62.441, 46.754 |
| Unit cell angles | 90.00, 92.38, 90.00 |
Refinement procedure
| Resolution | 33.122 - 1.587 |
| R-factor | 0.1808 |
| Rwork | 0.180 |
| R-free | 0.20230 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5ivb |
| RMSD bond length | 0.002 |
| RMSD bond angle | 16.973 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHENIX |
| Refinement software | PHENIX ((dev_2666: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 33.130 | 1.630 |
| High resolution limit [Å] | 1.587 | 1.587 |
| Rmerge | 0.123 | 0.735 |
| Rpim | 0.051 | 0.471 |
| Number of reflections | 44542 | |
| <I/σ(I)> | 15.6 | 1.8 |
| Completeness [%] | 97.8 | 76.2 |
| Redundancy | 6.1 | |
| CC(1/2) | 0.617 |
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 |
