3CS7

FACTOR XA IN COMPLEX WITH THE INHIBITOR 1-(4-methoxyphenyl)-6-(4-(1-(pyrrolidin-1-ylmethyl)cyclopropyl)phenyl)-3-(trifluoromethyl)-5,6-dihydro-1H-pyrazolo[3,4-c]pyridin-7(4H)-one

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2002-01-29
Detector	RIGAKU RAXIS II
Spacegroup name	P 21 21 21
Unit cell lengths	56.500, 72.600, 79.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.940 - 2.200
R-factor	0.225
Rwork	0.222
R-free	0.27400
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.009
RMSD bond angle	2.200
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]	20.000	2.240
High resolution limit [Å]	2.200	2.200
Rmerge	0.088	0.204
Number of reflections	15037
<I/σ(I)>	11.6	3.1
Completeness [%]	88.0	85.5
Redundancy	3	2.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		5.5	277	200 mM Sodium Acetate, pH 5.5, 18% PEG6000, vapor diffusion, hanging drop, temperature 277K, pH 5.50
1		5.5	277	200 mM Sodium Acetate, pH 5.5, 18% PEG6000, vapor diffusion, hanging drop, temperature 277K, pH 5.50