6TS4

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	2012-09-24
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.00002
Spacegroup name	P 21 21 21
Unit cell lengths	60.320, 60.800, 66.870
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.000 - 1.170
R-factor	0.1879
Rwork	0.187
R-free	0.20330
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	1.040
Data reduction software	XDS
Data scaling software	XSCALE (Version January 20. 2009)
Refinement software	BUSTER

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	66.870	66.870	1.200
High resolution limit [Å]	1.170	5.230	1.170
Rmerge	0.031	0.024	0.367
Rmeas	0.035	0.026	0.416
Number of reflections	83163	1024	6065
<I/σ(I)>	22.02	60.36	3.47
Completeness [%]	99.6	97	99.9
Redundancy	4.757	5.027	4.528

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.2 M Ammonium sulfate, 0.1 M BIS-TRIS pH5.5, 25% w/v Polyethylene glycol 3350