4JFW

Crystal structure of a bacterial fucosidase with iminosugar inhibitor (2S,3S,4R,5S)-2-[N-(propylferrocene)]aminoethyl-5-methylpyrrolidine-3,4-diol

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	2012-09-16
Detector	PSI PILATUS 6M
Wavelength(s)	1.2000
Spacegroup name	P 1 21 1
Unit cell lengths	56.507, 189.982, 97.540
Unit cell angles	90.00, 94.09, 90.00

Refinement procedure

Resolution	97.272 - 2.100
R-factor	0.2087
Rwork	0.207
R-free	0.24420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2wvv
RMSD bond length	0.013
RMSD bond angle	1.415
Data reduction software	XDS
Data scaling software	SCALA (3.3.20)
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	97.272	67.922	2.210
High resolution limit [Å]	1.720	6.640	2.100
Rmerge		0.042	0.733
Total number of observations		24301	105056
Number of reflections	118860
<I/σ(I)>	10.4	9.5	1
Completeness [%]	99.9	99.9	99.9
Redundancy	6.3	6.3	6.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	291.5	0.12M ammonium sulfate, 14% PEG 6K, 0.1M pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 291.5K