5I5R

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 PILATUS3 6M
Wavelength(s)	0.97625
Spacegroup name	P 1 21 1
Unit cell lengths	56.080, 187.699, 97.640
Unit cell angles	90.00, 94.21, 90.00

Refinement procedure

Resolution	67.570 - 2.100
R-factor	0.1971
Rwork	0.195
R-free	0.23610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1mnz
RMSD bond length	0.014
RMSD bond angle	1.505
Data reduction software	MOSFLM
Data scaling software	Aimless (0.2.17)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	67.570	67.570	2.140
High resolution limit [Å]	2.100	11.500	2.100
Rmerge	0.096	0.047	0.891
Number of reflections	116721
<I/σ(I)>	6.8
Completeness [%]	99.8	99.5	99.8
Redundancy	3.8	3.8	3.9
CC(1/2)	0.992

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	291.15	20% w/v PEG 3350, 0.1 M ammonium sulfate, 0.1 M imidazole