4BTI

factor Xa in complex with the dual thrombin-FXa inhibitor 58.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Collection date	2007-04-18
Spacegroup name	P 32
Unit cell lengths	55.650, 55.650, 173.160
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.990 - 2.300
R-factor	0.16862
Rwork	0.166
R-free	0.22434
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	IN-HOUSE FACTOR XA STRUCTURE
RMSD bond length	0.005
RMSD bond angle	1.051
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.980	2.360
High resolution limit [Å]	2.290	2.290
Rmerge	0.140	0.510
Number of reflections	26327
<I/σ(I)>	6.7	2.6
Completeness [%]	98.5	94.7
Redundancy	2.9	2.5

Crystallization Conditions

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