6AAM
Crystal structure of TYK2 in complex with peficitinib
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PHOTON FACTORY BEAMLINE AR-NE3A |
| Synchrotron site | Photon Factory |
| Beamline | AR-NE3A |
| Temperature [K] | 95 |
| Detector technology | CCD |
| Collection date | 2013-10-22 |
| Detector | ADSC QUANTUM 270 |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 36.142, 70.531, 97.891 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.950 - 1.980 |
| R-factor | 0.20389 |
| Rwork | 0.202 |
| R-free | 0.23811 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.775 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.010 |
| High resolution limit [Å] | 1.980 | 1.980 |
| Rmerge | 0.065 | 0.377 |
| Number of reflections | 17429 | |
| <I/σ(I)> | 36 | 6 |
| Completeness [%] | 96.2 | 98.4 |
| Redundancy | 5.2 | 5.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 0.1M Bis-Tris pH7.5, 0.2M sodium acetate, 10% glycerol, 20% PEG3350 |
