6GL9
Crystal structure of JAK3 in complex with Compound 10 (FM475)
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 | 2016-05-16 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97625 |
| Spacegroup name | P 1 |
| Unit cell lengths | 42.020, 50.424, 61.588 |
| Unit cell angles | 91.93, 90.03, 92.80 |
Refinement procedure
| Resolution | 19.810 - 1.700 |
| R-factor | 0.20863 |
| Rwork | 0.207 |
| R-free | 0.24380 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5lwm |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.658 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 19.810 | 1.790 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.086 | 0.614 |
| Number of reflections | 54150 | 7825 |
| <I/σ(I)> | 8.3 | 2 |
| Completeness [%] | 97.5 | 96 |
| Redundancy | 3.5 | 3.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277.15 | 24-30% PEG 3350, 0.1 M MES, pH 5.5-6.0 and 0.1-0.2 M MgCl2 |
