7AX4
Human TYK2 pseudokinase domain (575-869) in complex with 5-(4-Fluoro-phenyl)-2-ureido-thiophene-3-carboxylic acid amide.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-06-06 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97296 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 50.600, 48.460, 121.350 |
| Unit cell angles | 90.00, 92.95, 90.00 |
Refinement procedure
| Resolution | 27.410 - 2.120 |
| R-factor | 0.186 |
| Rwork | 0.184 |
| R-free | 0.22880 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.000 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | BUSTER |
| Refinement software | BUSTER (2.11.6) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 51.000 | 2.130 |
| High resolution limit [Å] | 2.120 | 2.120 |
| Rmerge | 0.110 | 0.635 |
| Number of reflections | 31273 | 303 |
| <I/σ(I)> | 8 | 2 |
| Completeness [%] | 93.3 | 95 |
| Redundancy | 3.3 | 3.1 |
| CC(1/2) | 0.991 | 0.754 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | 25.5% w/v PEG 4000, 0.21 M calcium chloride, 0.10 M Tris pH 8.5 |
