3LXL
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 | CCD |
| Collection date | 2009-07-07 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 47.192, 75.187, 89.070 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 25.130 - 1.740 |
| R-factor | 0.195 |
| Rwork | 0.193 |
| R-free | 0.22697 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1yvj |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.364 |
| 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] | 25.130 | 1.800 |
| High resolution limit [Å] | 1.740 | 1.740 |
| Rmerge | 0.330 | |
| Number of reflections | 31422 | |
| <I/σ(I)> | 47.9 | 3.56 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 6.9 | 6.7 |
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 |
