5HX8

Jak1 complex with 4-[(4-aminocyclohexyl)amino]-3-(1H-benzimidazol-2-yl)-1H-pyridin-2-one

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	2011-11-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	42.760, 172.970, 44.720
Unit cell angles	90.00, 93.60, 90.00

Refinement procedure

Resolution	44.630 - 2.200
R-factor	0.1992
Rwork	0.197
R-free	0.23970
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.009
RMSD bond angle	1.050
Data scaling software	Aimless (0.3.6)
Phasing software	BUSTER
Refinement software	BUSTER-TNT (2.11.5)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.630	44.630	2.460
High resolution limit [Å]	2.200	4.920	2.200
Rmerge	0.061	0.028	0.453
Rmeas	0.072	0.034	0.540
Rpim	0.039	0.019	0.291
Total number of observations	108761	9018	30751
Number of reflections	32260
<I/σ(I)>	12.6	31	2.8
Completeness [%]	98.4	94.9	98.8
Redundancy	3.4	3.2	3.4
CC(1/2)	0.998	0.997	0.831

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	100mM MES pH 6.25, 33 % PEG 6000