6TS7

Coagulation factor XI protease domain in complex with active site inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-05-05
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.99995
Spacegroup name	P 21 21 21
Unit cell lengths	59.690, 60.490, 64.010
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.000 - 2.630
R-factor	0.1938
Rwork	0.190
R-free	0.27590
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	1.030
Data scaling software	XSCALE (January 30, 2009)
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	63.990	63.990	2.700
High resolution limit [Å]	2.630	11.760	2.630
Rmerge	0.155	0.083	0.527
Rmeas	0.170	0.093	0.578
Number of reflections	7265	103	516
<I/σ(I)>	10.34	18.05	3.72
Completeness [%]	99.8	100	99.6
Redundancy	5.998	5.155	6.052

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	25% w/v PEG 3350, Sodium acetate trihydrate pH 4.5