6X8G
Crystal structure of TYK2 with Compound 22
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-11-11 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 36.076, 74.027, 99.117 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 59.310 - 2.210 |
| R-factor | 0.1938 |
| Rwork | 0.191 |
| R-free | 0.24420 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3lxn |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.080 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.3.5) |
| Refinement software | BUSTER (2.11.5) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 59.310 | 59.310 | 2.700 |
| High resolution limit [Å] | 2.210 | 3.820 | 2.210 |
| Rmerge | 0.130 | 0.064 | 0.519 |
| Rmeas | 0.142 | 0.070 | 0.565 |
| Rpim | 0.056 | 0.028 | 0.221 |
| Total number of observations | 87688 | 16607 | 39989 |
| Number of reflections | 13995 | 2853 | 6236 |
| <I/σ(I)> | 9.7 | 21.2 | 3.6 |
| Completeness [%] | 99.9 | 99.8 | 100 |
| Redundancy | 6.3 | 5.8 | 6.4 |
| CC(1/2) | 0.997 | 0.997 | 0.921 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | EVAPORATION | 8 | 298 | 0.1 M bis-tris pH 5.5, 0.25 M NaCl, 10 mM TCEP, 27-33% PEG-3350 |
