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 |