6TWC

Crystal Structure of the Catalytic Domain of the Coagulation Factor XIa in Complex with Double Bridged Peptide F21

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
Spacegroup name	P 32 2 1
Unit cell lengths	76.162, 76.162, 117.078
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.782 - 2.860
R-factor	0.2156
Rwork	0.213
R-free	0.25900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ty6
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (dev-3374)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.783	43.783	3.030
High resolution limit [Å]	2.860	8.430	2.860
Rmerge	0.124	0.029	0.974
Rmeas	0.130	0.030	1.019
Total number of observations	116888
Number of reflections	9502	416	1493
<I/σ(I)>	22.33	74.45	3.26
Completeness [%]	99.6	98.8	98.7
Redundancy	12.301	11.692	11.531
CC(1/2)	0.999	0.999	0.963

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