5TOZ

JAK3 with covalent inhibitor PF-06651600

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-04-18
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	47.868, 75.640, 89.811
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.450 - 1.980
R-factor	0.1843
Rwork	0.183
R-free	0.21550
RMSD bond length	0.010
RMSD bond angle	0.990
Data reduction software	XDS
Data scaling software	SCALA (3.3.16)
Refinement software	BUSTER-TNT (2.11.5)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.868	47.868	2.090
High resolution limit [Å]	1.980	6.260	1.980
Rmerge		0.032	0.359
Rmeas	0.065
Rpim	0.026
Total number of observations	138198
Number of reflections	23329
<I/σ(I)>	17.3	15.4	2.1
Completeness [%]	99.5	99.7	97
Redundancy	5.9	5.7	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	298	20% PEG-3350, 0.2 M ammonium sulfate