1LG2

CRYSTAL STRUCTURE OF HUMAN CHITOTRIOSIDASE IN COMPLEX WITH ETHYLENE GLYCOL

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2001-07-01
Detector	MAC Science DIP-2030
Spacegroup name	P 1 21 1
Unit cell lengths	45.173, 47.285, 84.726
Unit cell angles	90.00, 102.58, 90.00

Refinement procedure

Resolution	13.400 * - 2.100
R-factor	0.19
Rwork	0.190
R-free	0.22700 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	HUMAN CHITOTRIOSIADSE TETRAGONAL CRYSTAL FORM
RMSD bond length	0.005
RMSD bond angle	23.300 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	13.400 *	2.150
High resolution limit [Å]	2.100	2.100
Rmerge	0.072	0.225
Total number of observations	73055 *
Number of reflections	20533 *	1330 *
<I/σ(I)>	18.9	5.9
Completeness [%]	99.6	97
Redundancy	3.6 *	3.2 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	8.7 *		pH 5.6

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	Tris-HCl	50 (mM)	pH8.7
2	1	drop	protein	7.7 (mg/ml)
3	1	reservoir	Tris-HCl	0.1 (M)	pH8.5
4	1	reservoir	PEG4000	30 (%)