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CRYSTAL STRUCTURE OF THERMOTOGA MARITIMA ALPHA-FUCOSIDASE IN COMPLEX WITH FUCOSE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-2
Synchrotron site	ESRF
Beamline	ID14-2
Temperature [K]	100
Detector technology	CCD
Collection date	2001-09-16
Detector	ADSC CCD
Spacegroup name	H 3 2
Unit cell lengths	179.080, 179.080, 174.692
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 * - 2.800
R-factor	0.203
Rwork	0.201
R-free	0.23000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	NATIVE ALPHA-L-FUCOSIDASE PDB ENTRY 1HL8
RMSD bond length	0.007
RMSD bond angle	0.990 *
Data reduction software	DENZO
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.1.24)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	57.000 *	2.870
High resolution limit [Å]	2.800	2.800
Rmerge	0.056	0.442
Total number of observations	99148 *
Number of reflections	24598
<I/σ(I)>	6.8	1.6
Completeness [%]	98.1	98.1
Redundancy	3.9	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	8	20 *	18% PEG600, 5% JEFFAMINE M-600, 100 MM TRIS-HCL PH 8.0, PROTEIN CONCENTRATION 5 MG/ML FUCOSE WAS INTRODUCED BY SHORT SOAKING OF A NATIVE

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	5.0 (mg/ml)
2	1	reservoir	PEG6000	18 (%(w/v))
3	1	reservoir	Tris-HCl	100 (mM)	pH8.0
4	1	reservoir	Jeffamine M-600	5 (%)