5IVE
Linked KDM5A Jmj Domain Bound to the Inhibitor N8 ( 5-methyl-7-oxo-6-(propan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile)
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 | 2015-12-12 |
| Detector | RAYONIX MX300-HS |
| Wavelength(s) | 1.00000 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 117.104, 62.074, 46.860 |
| Unit cell angles | 90.00, 92.34, 90.00 |
Refinement procedure
| Resolution | 33.024 - 1.783 |
| R-factor | 0.1763 |
| Rwork | 0.175 |
| R-free | 0.20550 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5e6h |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.807 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.10.1_2155) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 33.024 | 1.850 |
| High resolution limit [Å] | 1.783 | 1.783 |
| Rmerge | 0.118 | 0.766 |
| Number of reflections | 30877 | |
| <I/σ(I)> | 10.5 | |
| Completeness [%] | 96.4 | 77.4 |
| Redundancy | 3.9 | 2.2 |
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 |
