6TS6

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	2015-04-14
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.000040
Spacegroup name	P 21 21 21
Unit cell lengths	60.060, 60.730, 66.590
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.000 - 1.330
R-factor	0.1937
Rwork	0.193
R-free	0.21020
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	1.020
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]	60.070	60.070	1.360
High resolution limit [Å]	1.330	5.950	1.330
Rmerge	0.134	0.116	0.485
Rmeas	0.148	0.127	0.543
Number of reflections	55884	660	4081
<I/σ(I)>	8.09	13.34	3.09
Completeness [%]	98.7	91	98.5
Redundancy	4.883	5.273	4.743

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