4BTT

factor Xa in complex with the dual thrombin-FXa inhibitor 31.

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	2007-04-19
Detector	MARRESEARCH
Spacegroup name	P 32
Unit cell lengths	56.210, 56.210, 175.440
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.680 - 2.590
R-factor	0.201
Rwork	0.199
R-free	0.23610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	IN-HOUSE FACTOR XA STRUCTURE
RMSD bond length	0.007
RMSD bond angle	0.950
Data reduction software	XDS
Data scaling software	SCALA
Refinement software	BUSTER (2.11.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.680	2.730
High resolution limit [Å]	2.590	2.590
Rmerge	0.070	0.250
Number of reflections	18301
<I/σ(I)>	9.1	2.5
Completeness [%]	94.7	92.9
Redundancy	2.6	2

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.