4A7I

Factor Xa in complex with a potent 2-amino-ethane sulfonamide inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-3
Synchrotron site	ESRF
Beamline	ID14-3
Temperature [K]	100
Detector technology	CCD
Collection date	2005-05-02
Detector	ADSC QUANTUM 4r
Spacegroup name	P 21 21 21
Unit cell lengths	56.253, 72.042, 77.416
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	200.000 - 2.400
R-factor	0.198
Rwork	0.198
R-free	0.25300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	UNPUBLISHED FACTOR XA STRUCTURE
RMSD bond length	0.005
RMSD bond angle	1.323
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	CNX (RIGID BODY REFINEMENT)
Refinement software	CNS (2002)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.660	2.480
High resolution limit [Å]	2.400	2.400
Rmerge	0.040	0.200
Number of reflections	12692
<I/σ(I)>	21	6
Completeness [%]	99.0	100
Redundancy	3.6	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		5.7		PROTEIN SOLUTION: 8 MG/ML PROTEIN, 5 MM MES (PH 5.7), 5 MM CACL2, 100 MM BENZAMIDINE. RESERVOIR: 18-20% PEG-600, 50 MM MES (PH 5.7). SOAKING: ADD 10 MM INHIBITOR.