6VLQ

Hop phytocystatin in space group P22121

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	P 2 21 21
Unit cell lengths	28.922, 43.823, 56.829
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.780 - 1.799
Rwork	0.220
R-free	0.26660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4tx4
RMSD bond length	0.006
RMSD bond angle	0.791
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]	25.780	1.863
High resolution limit [Å]	1.799	1.799
Rmerge	0.018	0.892
Rmeas	0.026
Number of reflections	6708	506
<I/σ(I)>	18.35
Completeness [%]	93.5
Redundancy	2
CC(1/2)	1.000	0.463

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