8X2W

Crystal structure of the ancestral GH19 chitinase, Anc4+LoopII (P12K/N13H/S58T/N193G/Y194F/D197R)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL32XU
Synchrotron site	SPring-8
Beamline	BL32XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-07-29
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000
Spacegroup name	P 2 21 21
Unit cell lengths	37.320, 69.590, 70.220
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.430 - 1.400
R-factor	0.1874
Rwork	0.186
R-free	0.20420
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.061
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (1.20.1_4487)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.430	1.400
High resolution limit [Å]	1.400	1.400
Number of reflections	46885	46885
<I/σ(I)>	7
Completeness [%]	100.0	99.9
Redundancy	52.2
CC(1/2)	0.992	0.991

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	1 uL of Anc4+Loop II+p12K/n13H/s58T/n193G/y194F/d197R (6.0 mg/mL in 10 mM sodium acetate pH 5.0, 150 mM NaCl) + 1 uL of 25% (w/v) polyethylene glycol 3,350, 0.1 M Bis-Tris, pH 6.5