1VJY

Crystal Structure of a Naphthyridine Inhibitor of Human TGF-beta Type I Receptor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Detector	MAR CCD 165 mm
Spacegroup name	P 21 21 21
Unit cell lengths	42.069, 75.775, 89.589
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.000
Rwork	0.223
R-free	0.27500
RMSD bond length	2.000
RMSD bond angle	2.500
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	CNX
Refinement software	CNX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.040
High resolution limit [Å]	2.000	2.000
Rmerge	0.051	0.209
Number of reflections	17608
Completeness [%]	88.0
Redundancy	4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	278	20% PEG 4000, 0.1M Tris HCl, 0.2 M magnesium chloride, pH 8.0, vapor diffusion/sitting drop, temperature 278K, VAPOR DIFFUSION, SITTING DROP