6TS5

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	2015-03-07
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.999870
Spacegroup name	P 21 21 21
Unit cell lengths	59.990, 60.600, 66.920
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.920 - 1.290
R-factor	0.1885
Rwork	0.188
R-free	0.20750
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	inhouse structure
RMSD bond length	0.008
RMSD bond angle	1.030
Data reduction software	XDS
Data scaling software	XSCALE (July 4, 2012)
Phasing software	BUSTER (2.11.7)
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	66.910	66.910	1.320
High resolution limit [Å]	1.290	5.770	1.290
Rmerge	0.042	0.024	0.420
Rmeas	0.047	0.027	0.471
Number of reflections	61671	793	4463
<I/σ(I)>	17.08	40.28	3.43
Completeness [%]	99.5	99.9	99.9
Redundancy	4.844	4.868	4.912

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 Protein at 18mg/ml in 50mM Tris/HCl pH7.4 100mM NaCl