3TJD

co-crystal structure of Jak2 with thienopyridine 19

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2009-05-18
Detector	ADSC QUANTUM 210
Wavelength(s)	1.0000
Spacegroup name	P 41
Unit cell lengths	111.820, 111.820, 71.120
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.900
Rwork	0.286
R-free	0.31200
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.950
High resolution limit [Å]	2.850	2.850
Rmerge	0.138	0.610
Number of reflections	19812
<I/σ(I)>	6.3
Completeness [%]	95.0	96.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	277	0.5M or 1.0 M LiCl, 22.5-35% PEG6000, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K