3LXK
Structural and Thermodynamic Characterization of the TYK2 and JAK3 Kinase Domains in Complex with CP-690550 and CMP-6
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-D |
| Synchrotron site | APS |
| Beamline | 21-ID-D |
| Temperature [K] | 200 |
| Detector technology | IMAGE PLATE |
| Detector | MAR scanner 300 mm plate |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 47.770, 75.339, 88.392 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 22.050 - 2.000 |
| R-factor | 0.20465 |
| Rwork | 0.202 |
| R-free | 0.26478 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1yvj |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.301 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 22.050 | 2.050 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Number of reflections | 20521 | |
| <I/σ(I)> | 44.7 | 9.2 |
| Completeness [%] | 97.0 | |
| Redundancy | 6.5 | 6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 20% PEG-3350, 0.2 M Ammonium Sulfate, 0.02% Phenylurea, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
