7Q6H
HUMAN JAK3 KINASE DOMAIN WITH 1-(4-((2-((1-methyl-1H-pyrazol-4-yl)amino)quinazolin-8-yl)amino)piperidin-1-yl)ethan-1-one
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID29 |
| Synchrotron site | ESRF |
| Beamline | ID29 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-05-13 |
| Detector | DECTRIS EIGER X 4M |
| Wavelength(s) | 0.984 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 47.120, 75.244, 89.449 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 57.581 - 1.749 |
| Rwork | 0.183 |
| R-free | 0.22020 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | in house |
| RMSD bond length | 0.004 |
| RMSD bond angle | 1.161 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 89.450 | 1.870 |
| High resolution limit [Å] | 1.749 | 1.750 |
| Rmerge | 0.065 | 0.605 |
| Number of reflections | 32901 | 5836 |
| <I/σ(I)> | 15.3 | 2.6 |
| Completeness [%] | 99.9 | 99.9 |
| Redundancy | 6.5 | 6.5 |
| CC(1/2) | 0.999 | 0.848 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 293 | 8-20% PEG3350 and 0.2-0.3M ammonium sulphate (AS). 2% phenylurea |
