5HDR

Crystal structure of a bacterial fucosidase with iminocyclitol (2S,3S,4R,5S)-3,4-dihydroxy-2-ethynyl-5-methylpyrrolidine

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	56.500, 188.760, 98.140
Unit cell angles	90.00, 93.89, 90.00

Refinement procedure

Resolution	97.910 - 2.300
R-factor	0.2033
Rwork	0.201
R-free	0.24350
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	2wvv
RMSD bond length	0.013
RMSD bond angle	2.426
Data scaling software	Aimless
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	67.950	67.950	2.340
High resolution limit [Å]	2.300	12.600	2.300
Rmerge	0.115	0.046	1.023
Rpim	0.069	0.029	0.616
Total number of observations	330229	2088	16738
Number of reflections	90452
<I/σ(I)>	5.9	16.9	1.2
Completeness [%]	99.7	99.5	99.7
Redundancy	3.7	3.6	3.7
CC(1/2)	0.992	0.987	0.561

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291.15	20% PEG3350, 0.1 M ammonium sulfate, 0.1 M imidazole