2J38

CRYSTAL STRUCTURE OF A HUMAN FACTOR XA INHIBITOR COMPLEX

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SRS BEAMLINE PX9.6
Synchrotron site	SRS
Beamline	PX9.6
Temperature [K]	100
Detector technology	CCD
Collection date	2001-02-08
Detector	ADSC CCD
Spacegroup name	P 21 21 21
Unit cell lengths	56.794, 72.731, 79.895
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.100
R-factor	0.215
Rwork	0.211
R-free	0.30200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB 1EZQ
RMSD bond length	0.016
RMSD bond angle	1.697
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.3.0006)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.180
High resolution limit [Å]	2.100	2.100
Rmerge	0.070	0.290
Number of reflections	18209
Completeness [%]	94.1
Redundancy	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		5.85		16% PEG6K, 50MM MES PH5.85, 5MM CACL2, 50MM NACL