4GJ3
Tyk2 (JH1) in complex with 2,6-dichloro-4-cyano-N-[2-({[(1R,2R)-2-fluorocyclopropyl]carbonyl}amino)pyridin-4-yl]benzamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL11-1 |
Synchrotron site | SSRL |
Beamline | BL11-1 |
Detector technology | PIXEL |
Collection date | 2012-04-11 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 0.97 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 36.229, 74.203, 105.891 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 34.280 - 2.500 |
R-factor | 0.2117 |
Rwork | 0.207 |
R-free | 0.26010 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3nz0 |
RMSD bond length | 0.007 |
RMSD bond angle | 0.950 |
Data reduction software | XDS |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | BUSTER (2.11.2) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 35.300 | 2.630 |
High resolution limit [Å] | 2.500 | 2.500 |
Rmerge | 0.800 | 0.435 |
Number of reflections | 9108 | |
<I/σ(I)> | 16.3 | 4.2 |
Completeness [%] | 88.2 | 90.1 |
Redundancy | 4.5 | 4.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 291 | 20-25%(w/v) PEG3350 and 0.2M Mg sulfate, 0.1M MES pH6.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K |