4WSK

Crystal structure of a bacterial fucosidase with phenyl((1R,2R,3R,4R,5R,6R)-2,3,4-trihydroxy-5-methyl-7-azabicyclo[4.1.0]heptan-7-yl)methanone

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	2014-02-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97625
Spacegroup name	P 1 21 1
Unit cell lengths	55.650, 186.520, 98.150
Unit cell angles	90.00, 94.20, 90.00

Refinement procedure

Resolution	97.890 - 1.920
R-factor	0.1849
Rwork	0.182
R-free	0.23180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4jfv
RMSD bond length	0.019
RMSD bond angle	1.818
Data reduction software	MOSFLM
Data scaling software	Aimless (0.2.17)
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	53.200	53.200	1.950
High resolution limit [Å]	1.920	10.520	1.920
Rmerge	0.102	0.061	0.909
Rpim	0.058	0.038	0.539
Total number of observations	579846	3700	26407
Number of reflections	199312
<I/σ(I)>	7	16.7	1.8
Completeness [%]	96.9	98.6	96.7
Redundancy	4	3.9	3.7
CC(1/2)	0.990	0.968	0.544

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291.15	0.1 M imidazole pH 7.0, 0.2 M ammonium sulfate, 20% PEG 3350