4WSJ

Crystal structure of a bacterial fucodiase in complex with 1-((1R,2R,3R,4R,5R,6R)-2,3,4-trihydroxy-5-methyl-7-azabicyclo[4.1.0]heptan-7-yl)ethan-1-one

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-10-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97625
Spacegroup name	P 1 21 1
Unit cell lengths	55.480, 186.980, 98.190
Unit cell angles	90.00, 94.17, 90.00

Refinement procedure

Resolution	93.490 - 1.640
R-factor	0.1657
Rwork	0.164
R-free	0.19430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4jfv
RMSD bond length	0.019
RMSD bond angle	1.777
Data scaling software	Aimless
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	93.490	93.490	1.680
High resolution limit [Å]	1.640	7.330	1.640
Rmerge	0.064	0.034	0.678
Number of reflections	238023
<I/σ(I)>	11.2
Completeness [%]	98.1	98.2	98.6
Redundancy	4.1	4.1	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291.15	25% PEG 3350, 0.2 M ammonium sulfate, 0.1 M HEPES pH 7.5