2J4I

CRYSTAL STRUCTURE OF A HUMAN FACTOR XA INHIBITOR COMPLEX

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	2002-07-10
Detector	ADSC CCD
Spacegroup name	P 21 21 21
Unit cell lengths	56.862, 72.862, 78.142
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.800
R-factor	0.192
Rwork	0.189
R-free	0.23400
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1ezq
RMSD bond length	0.016
RMSD bond angle	1.627
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.3.0006)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	1.830
High resolution limit [Å]	1.800	1.800
Rmerge	0.060	0.290
Number of reflections	147052
<I/σ(I)>	26	4.6
Completeness [%]	99.8	99.3
Redundancy	4.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		5.85		18% PEG6K, 50MM MES PH 5.85, 5MM CACL2, 50MM NACL