6DQA
Linked KDM5A JMJ Domain Bound to Inhibitor N70 i.e.[2-((3-aminophenyl)(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 | 2016-03-11 |
| Detector | RAYONIX MX300-HS |
| Wavelength(s) | 1.00000 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 116.726, 61.687, 46.633 |
| Unit cell angles | 90.00, 92.47, 90.00 |
Refinement procedure
| Resolution | 32.887 - 1.888 |
| R-factor | 0.171 |
| Rwork | 0.170 |
| R-free | 0.20070 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5ivb |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.746 |
| 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] | 32.890 | 1.960 |
| High resolution limit [Å] | 1.888 | 1.888 |
| Rmerge | 0.112 | 0.860 |
| Rpim | 0.056 | 0.434 |
| Number of reflections | 26328 | 2564 |
| <I/σ(I)> | 15.9 | 2.4 |
| Completeness [%] | 98.8 | 97.7 |
| Redundancy | 4.9 | |
| CC(1/2) | 0.765 |
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 |
