5O46

Crystal structure of Iristatin, a secreted salivary cystatin from the hard tick Ixodes ricinus

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	2016-04-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 21 21 21
Unit cell lengths	39.033, 76.929, 92.122
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.050 - 1.760
R-factor	0.1941
Rwork	0.191
R-free	0.25572
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3l0r
RMSD bond length	0.016
RMSD bond angle	1.722
Data reduction software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	59.050	1.870
High resolution limit [Å]	1.760	1.760
Rmerge	0.038	0.710
Rpim	0.044	0.830
Number of reflections	27677	4357
<I/σ(I)>	19.32	1.56
Completeness [%]	97.8	96.8
Redundancy	3.73	3.69
CC(1/2)	1.000	0.760

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	288.15	0.1 M Bis-Tris buffer, pH 5.5 1 M ammonium sulphate 1% (w/v) PEG 3350 mother liquor: protein ratio 1.5:1