6S2B

Structure of beta-fructofuranosidase from Schwanniomyces occidentalis complexed with fructosyl-erythritol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-06-23
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.979260
Spacegroup name	P 1 21 1
Unit cell lengths	60.483, 92.540, 116.108
Unit cell angles	90.00, 104.71, 90.00

Refinement procedure

Resolution	49.330 - 1.880
R-factor	0.15512
Rwork	0.154
R-free	0.17853
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3kf3
RMSD bond length	0.007
RMSD bond angle	1.450
Data reduction software	XDS
Data scaling software	Aimless (7.0.016)
Phasing software	MOLREP (7.0.016)
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.330	1.910
High resolution limit [Å]	1.880	1.880
Rmerge	0.123	0.630
Rmeas	0.137	0.700
Rpim	0.059	0.300
Number of reflections	98961	4791
<I/σ(I)>	9.2	3
Completeness [%]	98.6	97.9
Redundancy	5.4	5.4
CC(1/2)	0.990	0.773

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7	291	20% PEG 6000, 0.2 M MgCl2, and 0.1 M HEPES pH 7.0, by mixing 1 uL of protein with 0.5 uL of mother liquor. Crystals were transferred to a soaking solution containing mother liquor and 66 mM fructosyl-erythritol for 4 hours, and subsequently to a fresh drop supplemented with 25% ethylene glycol .