4SLI

LEECH INTRAMOLECULAR TRANS-SIALIDASE COMPLEXED WITH 2-PROPENYL-NEU5AC, AN INACTIVE SUBSTRATE ANALOGUE

Experimental procedure

Source type	ROTATING ANODE
Source details	RIGAKU RUH2R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1997-05-26
Detector	MACSCIENCE
Spacegroup name	P 1
Unit cell lengths	46.264, 69.437, 72.319
Unit cell angles	112.93, 95.60, 106.86

Refinement procedure

Resolution	15.000 - 1.800
R-factor	0.189
Rwork	0.189
R-free	0.22900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	NATIVE STRUCTURE
RMSD bond length	0.008
RMSD bond angle	16.500 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	X-PLOR (3.85)
Refinement software	X-PLOR (3.85)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.860
High resolution limit [Å]	1.800	1.800
Rmerge	0.036 *	0.195 *
Total number of observations	89114 *
Number of reflections	60908
<I/σ(I)>	10.3	4.2
Completeness [%]	85.3	71.8
Redundancy	1.5	1.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	6.3 *		used macroseeding, Luo, Y., (1998) Acta Cryst., D54, 111. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG6000	15 (%(v/v))
2	1	reservoir		0.25 (M)
3	1	reservoir	cacodylate	0.1 (M)