2J95

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	2001-05-10
Detector	ADSC CCD
Spacegroup name	P 21 21 21
Unit cell lengths	57.023, 73.024, 80.224
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.010
R-factor	0.195
Rwork	0.193
R-free	0.24200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ezq
RMSD bond length	0.017
RMSD bond angle	1.538
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	2.070
High resolution limit [Å]	2.000	2.000
Rmerge	0.050	0.380
Number of reflections	22752
Completeness [%]	99.5
Redundancy	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		5.85		18% PEG 6K, 100MM MES PH5.75, 10MM CACL2, pH 5.85