6TWB

Crystal Structure of the Catalytic Domain of Coagulation Factor XIa in Complex with Double Bridged Peptide F19

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-12-20
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.0
Spacegroup name	P 32 2 1
Unit cell lengths	77.524, 77.524, 116.506
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.999 - 2.910
R-factor	0.1816
Rwork	0.179
R-free	0.24090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ty6
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (dev-3374)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.000	44.000	3.080
High resolution limit [Å]	2.910	8.570	2.910
Rmerge	0.167	0.060	0.773
Rmeas	0.175	0.064	0.818
Number of reflections	9337	418	1465
<I/σ(I)>	13.33	33.67	2.65
Completeness [%]	99.9	99.3	99.3
Redundancy	10.65	8.971	9.351
CC(1/2)	0.996	0.998	0.939

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	200 mM (NH4)2SO4, 25% PEG4000, and 100 mM NaOAc, pH 4.6