3LXK

Structural and Thermodynamic Characterization of the TYK2 and JAK3 Kinase Domains in Complex with CP-690550 and CMP-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]	200
Detector technology	IMAGE PLATE
Detector	MAR scanner 300 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	47.770, 75.339, 88.392
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.050 - 2.000
R-factor	0.20465
Rwork	0.202
R-free	0.26478
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1yvj
RMSD bond length	0.010
RMSD bond angle	1.301
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	AMoRE
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	22.050	2.050
High resolution limit [Å]	2.000	2.000
Number of reflections	20521
<I/σ(I)>	44.7	9.2
Completeness [%]	97.0
Redundancy	6.5	6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	20% PEG-3350, 0.2 M Ammonium Sulfate, 0.02% Phenylurea, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K