1N2L

Crystal structure of a covalent intermediate of endogenous human arylsulfatase A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	294
Detector technology	IMAGE PLATE
Collection date	1998-09-28
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	I 4 2 2
Unit cell lengths	131.250, 131.250, 191.840
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 * - 3.200
R-factor	0.182
Rwork	0.182
R-free	0.24200 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1auk
RMSD bond length	0.004 *
RMSD bond angle	1.100 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	X-PLOR
Refinement software	X-PLOR (3.851)

Data quality characteristics

	Overall
High resolution limit [Å]	3.200 *
Number of reflections	13454
Completeness [%]	85.9 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.3 *	20 *	cacodylate, sodium fluoride, PEG8000, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	Tris-HCl	10 (mM)	pH7.3
2	1	drop	enzyme	6-10 (mg/ml)
3	1	reservoir	cacodylate	100 (mM)	pH6.5-6.6
4	1	reservoir	sodium fluoride	100 (mM)
5	1	reservoir	PEG8000	7-13 (%)