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