9JOO

COMPLEX STRUCTURE OF ENDO-1,3-FUCANASE (FUN168E) WITH FUCOTETRAOSES

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-04-21
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97907
Spacegroup name	P 21 21 21
Unit cell lengths	60.450, 79.560, 81.830
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.620 - 1.970
R-factor	0.1845
Rwork	0.182
R-free	0.22050
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.040
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.620	2.020
High resolution limit [Å]	1.970	1.970
Rmerge	0.156	1.477
Rmeas	0.163	1.535
Rpim	0.045	0.417
Total number of observations	362205	27776
Number of reflections	28598	2098
<I/σ(I)>	12.6	2
Completeness [%]	99.9
Redundancy	12.7	13.2
CC(1/2)	0.998	0.773

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		290	0.2 M Magnesium chloride hexahydrate, 0.1 M HEPES pH 7.5, 25% w/v Polyethylene glycol 3,350