2UWO

Selective and Dual Action Orally Active Inhibitors of Thrombin and Factor Xa

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	2002-10-08
Detector	ADSC CCD
Spacegroup name	P 21 21 21
Unit cell lengths	56.691, 72.799, 77.706
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.750
R-factor	0.202
Rwork	0.199
R-free	0.25400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ezq
RMSD bond length	0.014
RMSD bond angle	1.661
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.3.0006)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.810
High resolution limit [Å]	1.750	1.750
Rmerge	0.050	0.470
Number of reflections	33109
<I/σ(I)>	22.1	2.5
Completeness [%]	99.0	98.4
Redundancy	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		5.75		18% PEG6K, 50MM MES PH5.75, 10MM CACL2, 150MM NACL