6LNR

Structure of intact chitinase with hevein domain from the plant Simarouba glauca, known for its traditional anti-inflammatory efficacy

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 11.2C
Synchrotron site	ELETTRA
Beamline	11.2C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-09-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 32 2 1
Unit cell lengths	84.811, 84.811, 100.536
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.720 - 1.660
R-factor	0.1741
Rwork	0.173
R-free	0.19270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4mst
RMSD bond length	0.019
RMSD bond angle	1.389
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.482	1.700
High resolution limit [Å]	1.659	1.660
Rmeas	0.076	0.779
Number of reflections	49928	7006
<I/σ(I)>	25.5	2.35
Completeness [%]	99.9	98.2
Redundancy	6.69
CC(1/2)	0.999	0.776

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	100mM Tris (pH-8.5), 200mM Magnesium Chloride and 20%PEG