6VLP

Hop phytocystatin in space group C2221

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS BEAMLINE W01B-MX2
Synchrotron site	LNLS
Beamline	W01B-MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-05-11
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.45
Spacegroup name	C 2 2 21
Unit cell lengths	42.551, 63.280, 72.383
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.990 - 1.681
Rwork	0.191
R-free	0.20920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4tx4
RMSD bond length	0.007
RMSD bond angle	0.952
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (v1.16-3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.990	1.741
High resolution limit [Å]	1.681	1.681
Rmerge	0.020	0.467
Rmeas	0.028	0.660
Number of reflections	11170	1011
<I/σ(I)>	21.64
Completeness [%]	97.4	89.62
Redundancy	2	2
CC(1/2)	1.000	0.629

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	30% w/v PEG8000, 100 mM sodium cacodylate, pH 6.5, 200 mM sodium acetate trihydrate