6DB3

JAK3 with Cyanamide CP23

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	2011-11-16
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	48.551, 75.557, 89.789
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.850 - 1.970
R-factor	0.1904
Rwork	0.189
R-free	0.22360
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
RMSD bond angle	0.980
Data reduction software	TRUNCATE
Data scaling software	SCALA (3.3.16)
Refinement software	BUSTER (2.11.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	89.789	89.789	2.080
High resolution limit [Å]	1.969	6.230	1.970
Rmerge		0.031	0.331
Rmeas	0.058	0.036	0.427
Rpim	0.023	0.015	0.204
Total number of observations	142152
Number of reflections	23906	864	3254
<I/σ(I)>	20.1	13.8	2.3
Completeness [%]	99.2	99.5	94.6
Redundancy	5.9	5.5	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	298	20% PEG 3350, 0.2M (NH4)2SO4, 2% phenylurea