4JFS

Crystal structure of a bacterial fucosidase with iminosugar inhibitor 4-epi-(+)-Codonopsinine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-03-08
Detector	PILATUS 2M
Wavelength(s)	0.91730
Spacegroup name	P 1 21 1
Unit cell lengths	68.430, 95.770, 97.111
Unit cell angles	90.00, 90.81, 90.00

Refinement procedure

Resolution	97.100 - 2.000
R-factor	0.1584
Rwork	0.157
R-free	0.19210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4j27
RMSD bond length	0.016
RMSD bond angle	1.612
Data reduction software	XDS
Data scaling software	SCALA (3.3.20)
Phasing software	REFMAC
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	97.101	36.273	2.110
High resolution limit [Å]	1.578	6.320	2.000
Rmerge		0.030	0.450
Total number of observations		10810	47345
Number of reflections	83920
<I/σ(I)>	9.2	19.3	1.7
Completeness [%]	99.2	99.3	99.6
Redundancy	3.9	3.9	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	291.5	0.13 M ammonium sulfate, 12% PEG 6K, 0.1M imidazole pH 7, VAPOR DIFFUSION, HANGING DROP, temperature 291.5K