2PHB

An Orally Efficacious Factor Xa Inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2003-01-14
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	56.483, 72.406, 77.715
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.300
Rwork	0.260
R-free	0.29600
Structure solution method	FOURIER SYNTHESIS
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.604	50.000	2.280
High resolution limit [Å]	2.200	4.740	2.200
Rmerge	0.111	0.053	0.418
Number of reflections	15260
<I/σ(I)>	6.6
Completeness [%]	90.8	74.5	99.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1