9XDX

Chitodextrinase catalytic and C-terminal domain in complex with allosamidin from Vibrio cholerae

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE TPS 05A
Synchrotron site	NSRRC
Beamline	TPS 05A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-03-14
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.99987
Spacegroup name	P 32 2 1
Unit cell lengths	118.129, 118.129, 199.107
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	55.680 - 3.500
R-factor	0.2089
Rwork	0.206
R-free	0.25750
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.872
Data reduction software	HKL-2000
Data scaling software	autoPROC (1.0.5 (20240123))
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	102.300	3.140
High resolution limit [Å]	2.610	2.610
Rmerge	0.196	1.813
Rmeas	0.201	1.870
Rpim	0.046	0.450
Number of reflections	13157	658
<I/σ(I)>	12.6	2.3
Completeness [%]	92.5	3.2
Redundancy	19.1	16.7
CC(1/2)	0.998	0.864

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	292	0.1M Sodium HEPES, 0.05M Cadmium sulfate 8/3 hydrate, 1.0M Sodium acetate trihydrate