5TTV

Jak3 with covalent inhibitor 6

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2008-12-15
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	46.628, 75.661, 88.740
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.850 - 1.930
R-factor	0.1949
Rwork	0.192
R-free	0.25000
RMSD bond length	0.010
RMSD bond angle	1.130
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	BUSTER (2.11.6)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	2.020
High resolution limit [Å]	1.930	4.190	1.930
Rmerge	0.055	0.035	0.333
Number of reflections	23119
<I/σ(I)>	9.1
Completeness [%]	97.0	93.7	97.9
Redundancy	4.4	4.3	4.1

Crystallization Conditions

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