6BH3
LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR (S)-N-(1-(3-isopropyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-yl)cyclopropanecarboxamide (Compound N55)
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 | 2016-07-02 |
| Detector | RAYONIX MX300-HS |
| Wavelength(s) | 1.00000 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 116.667, 62.325, 46.872 |
| Unit cell angles | 90.00, 92.58, 90.00 |
Refinement procedure
| Resolution | 32.969 - 1.701 |
| R-factor | 0.1958 |
| Rwork | 0.195 |
| R-free | 0.21570 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5e6h |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.490 |
| 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] | 32.980 | 1.760 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.106 | 0.924 |
| Rpim | 0.048 | 0.603 |
| Number of reflections | 35686 | 2696 |
| <I/σ(I)> | 22 | 2 |
| Completeness [%] | 96.7 | 73.8 |
| Redundancy | 5.3 | 2.4 |
| CC(1/2) | 0.568 |
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 |
