6L63

Human Coagulation Factor XIIa (FXIIa) bound with the macrocyclic peptide F3 containing two (1S,2S)-2-ACHC residues

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL32XU
Synchrotron site	SPring-8
Beamline	BL32XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-07-13
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1
Spacegroup name	P 2 21 21
Unit cell lengths	68.260, 105.520, 123.540
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	14.963 - 3.000
R-factor	0.262
Rwork	0.258
R-free	0.30240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6b77
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.16_3546)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	14.963	3.106
High resolution limit [Å]	3.000	3.000
Number of reflections	18309	1809
<I/σ(I)>	6.23
Completeness [%]	98.9
Redundancy	44.5
CC(1/2)	0.966	0.721

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	283	100 mM Bis-Tris pH 6.0~6.5, 24~26% PEG3350, and 200 mM NaCl or 200 mM ammonium acetate