6RSH
Structure based optimization of JAK1-ATP binding pocket Inhibitors in the aminopyrazole class
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-04-09 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97625 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 43.010, 89.180, 174.700 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.760 - 1.710 |
| R-factor | 0.2714 |
| Rwork | 0.269 |
| R-free | 0.31130 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.015 |
| RMSD bond angle | 2.060 |
| Data reduction software | xia2 |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.760 | 1.740 |
| High resolution limit [Å] | 1.710 | 1.710 |
| Number of reflections | 73771 | 3616 |
| <I/σ(I)> | 19.7 | |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 6.4 | |
| CC(1/2) | 0.514 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.6 | 277 | 0.1M MES, 25-35% PEG600 |
