5VIL
Crystal structure of ASK1 kinase domain with a potent inhibitor (analog 6)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-10-23 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 1 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 40.540, 132.090, 135.220 |
| Unit cell angles | 90.00, 92.82, 90.00 |
Refinement procedure
| Resolution | 135.000 - 2.640 |
| R-factor | 0.182 |
| Rwork | 0.180 |
| R-free | 0.21300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4bf2 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.170 |
| Data scaling software | autoPROC |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 135.000 | 3.730 |
| High resolution limit [Å] | 2.640 | 2.640 |
| Number of reflections | 34591 | 19830 |
| <I/σ(I)> | 23.9 | 9 |
| Completeness [%] | 82.5 | 73.5 |
| Redundancy | 3.1 | 2.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 295 | 20% PEG 3350, 0.2M ammonium chloride, 0.1M Bis-Tris (pH 6.1-6.6), and 10% glycerol. |
