6RSC
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 I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-11-30 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.97949 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 88.674, 173.849, 42.883 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 62.070 - 1.850 |
| R-factor | 0.2495 |
| Rwork | 0.248 |
| R-free | 0.27980 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.015 |
| RMSD bond angle | 2.081 |
| 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] | 62.070 | 1.900 |
| High resolution limit [Å] | 1.850 | 1.850 |
| Rmerge | 1.260 | |
| Number of reflections | 56817 | 4132 |
| <I/σ(I)> | 1.18 | 1.3 |
| Completeness [%] | 98.5 | 97.5 |
| Redundancy | 6.4 | |
| CC(1/2) | 0.710 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 277 | 0.1 M MES pH5.6 25-30% PEG6000 |
