6I1M

Secreted type 1 cystatin from Fasciola hepatica

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-03-29
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9184, 1.5
Spacegroup name	C 2 2 21
Unit cell lengths	64.878, 67.177, 44.493
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.670 - 1.600
R-factor	0.2189
Rwork	0.217
R-free	0.26160
Structure solution method	SIRAS
RMSD bond length	0.047
RMSD bond angle	2.232
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SHELXDE
Refinement software	REFMAC (5.8.0232)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.670	46.670	1.690
High resolution limit [Å]	1.600	4.770	1.600
Rmerge	0.158	0.052	1.921
Rmeas	0.172	0.057	2.086
Total number of observations	87605
Number of reflections	13043	553	2058
<I/σ(I)>	7.94	27.57	0.88
Completeness [%]	98.4	99.5	97.8
Redundancy	6.717	5.926	6.572
CC(1/2)	0.997	0.998	0.434

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291.15	2.0M Ammonium Sulfate 0.1M Sodium Iodide 0.1M Sodium HEPES 7.5 5% v/v PEG 400