3PJC
Crystal structure of JAK3 complexed with a potent ATP site inhibitor showing high selectivity within the Janus kinase family
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X10SA |
Synchrotron site | SLS |
Beamline | X10SA |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2006-12-08 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 1.00000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 41.722, 71.991, 107.800 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 59.870 - 2.200 |
R-factor | 0.182 |
Rwork | 0.180 |
R-free | 0.21530 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 0.940 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | BUSTER (2.9.6) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 59.870 | 2.260 |
High resolution limit [Å] | 2.200 | 2.200 |
Rmerge | 0.076 | 0.363 |
Number of reflections | 17080 | |
<I/σ(I)> | 17.7 | 3.84 |
Completeness [%] | 99.9 | 99.8 |
Redundancy | 5.7 | 4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 298 | CO-CRYSTALLIZATION WITH COMPOUND NVP-BLZ295 ADDED BEFORE CONCENTRATION OF THE PROTEIN AT 3 FOLD MOLAR EXCESS. 8% PEG 4000, 0.05 M MES PH 6.5, 0.01 M MGCL2. PROTEIN AT 10.0 MG/ML. CRYOPROTECTION: 30% GLYCEROL + WELL SOLUTION, VAPOR DIFFUSION, SITTING DROP, temperature 298K |