3CEN

Factor XA in complex with the inhibitor N-(2-(((5-chloro-2-pyridinyl) amino)sulfonyl)phenyl)-4-(2-oxo-1(2H)-pyridinyl)benzamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2003-10-27
Detector	RIGAKU SATURN 92
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	56.900, 72.500, 78.800
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.700 - 1.600
R-factor	0.251
Rwork	0.249
R-free	0.29400
RMSD bond length	0.010
RMSD bond angle	1.300
Data reduction software	HKL-2000 ((DENZO))
Data scaling software	HKL-2000 ((SCALEPACK))
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.660
High resolution limit [Å]	1.600	1.600
Rmerge	0.035	0.436
Number of reflections	28031
<I/σ(I)>	42.3	1.7
Completeness [%]	64.2	11.3
Redundancy	4.3	1.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	277	200 mM Sodium Acetate, pH 5.5, 18% PEG6000, vapor diffusion, hanging drop, temperature 277K