6X5J

Discovery of Hydroxy Pyrimidine Factor IXa Inhibitors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E
Temperature [K]	90
Detector technology	IMAGE PLATE
Collection date	2008-12-08
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 43 21 2
Unit cell lengths	100.548, 100.548, 98.495
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	70.360 - 2.513
R-factor	0.1998
Rwork	0.199
R-free	0.22510
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	1.010
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	autoBUSTER
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	70.361	2.556
High resolution limit [Å]	2.513	2.513
Rmerge	0.058	0.620
Number of reflections	17291	159
<I/σ(I)>	18.6	2.1
Completeness [%]	97.4	100
Redundancy	4	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	277	0.1M CITRIC ACID, 20% PEG 6000