8R29

Crystal structure of domain swapped dimer of Amacstatin-2, a cystatin from the hard tick Amblyomma maculatum

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-10-04
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 43
Unit cell lengths	49.172, 49.172, 86.458
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.172 - 2.146
Rwork	0.226
R-free	0.27460
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.620
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.172	2.227
High resolution limit [Å]	2.146	2.146
Rmerge	0.116	5.080
Rmeas	0.126	5.828
Rpim	0.047	2.766
Number of reflections	10697	694
<I/σ(I)>	10.34
Completeness [%]	92.3	61.42
Redundancy	6.8	4.1
CC(1/2)	0.997	0.396

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	291	0.1 M bicine-Tris-HCl pH 8.5, 12.5% w/v PEG 1000, 12.5% (w/v) PEG 3350, 12.5% (v/v) MPD, 0.3 M diethyleneglycol, 0.3 M triethyleneglycol, 0.3 M tetraethyleneglycol, and 0.3 M pentaethyleneglycol