6ORM

Crystal Structure of Peruvianin-I (Cysteine peptidase from Thevetia peruviana latex)

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	2017-05-18
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.450
Spacegroup name	P 41 21 2
Unit cell lengths	88.642, 88.642, 179.094
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.642 - 2.150
R-factor	0.1996
Rwork	0.199
R-free	0.22050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fi2
RMSD bond length	0.012
RMSD bond angle	1.049
Data reduction software	XDS (v0.73)
Data scaling software	Aimless (v.0.5.1)
Phasing software	PHASER (v.2.6.0)
Refinement software	PHENIX ((1.13_2998))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.320	2.220
High resolution limit [Å]	2.150	2.150
Rmerge	0.055	0.928
Rmeas	0.058	1.180
Rpim	0.016	0.478
Number of reflections	39673	3319
<I/σ(I)>	39.7	2.1
Completeness [%]	99.8	98.2
Redundancy	22.9	10.8
CC(1/2)	1.000	0.735

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	4.6	298	0.1 M Sodium acetate trihydrate pH 4.6, 2.0 M sodium formate