3LXP
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] | 100 |
| Detector technology | CCD |
| Collection date | 2009-07-07 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 38.325, 75.978, 97.415 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 35.400 - 1.650 |
| R-factor | 0.19375 |
| Rwork | 0.192 |
| R-free | 0.22874 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1yvj |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.337 |
| 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] | 35.400 | 1.690 |
| High resolution limit [Å] | 1.650 | 1.650 |
| Number of reflections | 33373 | |
| <I/σ(I)> | 23.4 | 1.7 |
| Completeness [%] | 99.7 | 98.2 |
| Redundancy | 5.5 | 4.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | 10% Ethanol, 0.1 M Tris, and 0.3 M magnesium chloride, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
