4BTU

Factor Xa in complex with the dual thrombin-FXa inhibitor 57.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	CCD
Collection date	2007-04-18
Detector	MARRESEARCH
Spacegroup name	P 32
Unit cell lengths	55.760, 55.760, 173.140
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.510 - 2.370
R-factor	0.17284
Rwork	0.169
R-free	0.24761
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	IN-HOUSE FACTOR XA STRUCTURE
RMSD bond length	0.005
RMSD bond angle	0.968
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.760	2.450
High resolution limit [Å]	2.370	2.370
Rmerge	0.090	0.410
Number of reflections	24437
<I/σ(I)>	9.4	2.8
Completeness [%]	100.0	100
Redundancy	3.2	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.7		PROTEIN SOLUTION: 8 MG/ML REMARK 280 DESGLA FACTOR XA, 5 MM MES (PH 6.0), 5 MM CACL2, 100 MM REMARK 280 BENZAMIDINE. RESERVOIR SOLUTION: 18-20% PEG600, 50 MM MES REMARK 280 (PH 5.7). HANGING DROP SETUP.