1V3X

Factor Xa in complex with the inhibitor 1-[6-methyl-4,5,6,7-tetrahydrothiazolo(5,4-c)pyridin-2-yl] carbonyl-2-carbamoyl-4-(6-chloronaphth-2-ylsulphonyl)piperazine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1998-12-03
Detector	RIGAKU
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	56.050, 71.927, 78.799
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 2.200
R-factor	0.19374
Rwork	0.192
R-free	0.23302
Structure solution method	RIGID BODY REFINEMENT
Starting model (for MR)	1fax
RMSD bond length	0.019
RMSD bond angle	1.798
Data reduction software	MOSFLM
Data scaling software	SCALA
Refinement software	REFMAC (5.1.24)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.124	2.270
High resolution limit [Å]	2.200	2.200
Rmerge	0.044	0.259
Number of reflections	15999
<I/σ(I)>	13.6	2.9
Completeness [%]	96.0	90.4
Redundancy	3.1	2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	vapor diffusion, macro-seeding, Soaking	5	293	PEG6000, sodium acetate, Malate imidazole, Calcium chloride, pH 5.00, vapor diffusion, macro-seeding, Soaking, temperature 293K