7OSO

The crystal structure of Erwinia tasmaniensis levansucrase in complex with (S)-1,2,4-butanentriol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 5.2R
Synchrotron site	ELETTRA
Beamline	5.2R
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-20
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	1
Spacegroup name	P 41 21 2
Unit cell lengths	127.713, 127.713, 61.016
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.190 - 1.400
R-factor	0.1342
Rwork	0.133
R-free	0.16380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4d47
RMSD bond length	0.008
RMSD bond angle	1.468
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.190	1.450
High resolution limit [Å]	1.400	1.400
Rmerge	0.050
Number of reflections	189742	30398
<I/σ(I)>	23.25
Completeness [%]	99.9
Redundancy	5.6
CC(1/2)	1.000	0.686

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	PEG 3000 15%, 1,2,4-Butanetriol (CAS 3068-00-6) 20%, NDSB 256 1%, 2.5 mM Manganese(II) chloride tetrahydrate, 2.5 mM Cobalt(II) chloride hexahydrate, 2.5 mM Nickel(II) chloride hexahydrate, 2.5 mM Zinc acetate dihydrate)