7C3N
Crystal structure of JAK3 in complex with Delgocitinib
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-ID |
Synchrotron site | APS |
Beamline | 22-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-04-15 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 1.0 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 53.782, 65.409, 83.646 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.240 - 1.980 |
R-factor | 0.1698 |
Rwork | 0.169 |
R-free | 0.19430 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1yvj |
RMSD bond length | 0.002 |
RMSD bond angle | 0.489 |
Data reduction software | DIALS (1.14.10) |
Data scaling software | Aimless (0.7.3) |
Phasing software | MOLREP (11.7.02) |
Refinement software | PHENIX (1.17_3644) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 45.240 | 2.030 |
High resolution limit [Å] | 1.980 | 1.980 |
Rmerge | 0.075 | 0.175 |
Rmeas | 0.084 | 0.232 |
Rpim | 0.037 | 0.142 |
Number of reflections | 20398 | 1206 |
<I/σ(I)> | 9.5 | |
Completeness [%] | 96.2 | 83.6 |
Redundancy | 4 | 1.9 |
CC(1/2) | 0.996 | 0.945 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6 | 277.15 | 50mM Pipes pH6.0, 1.1M sodium malonate, 1.6% glycerol, 10mM DTT |