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 |