1IB4

Crystal Structure of Polygalacturonase from Aspergillus Aculeatus at Ph4.5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200H
Temperature [K]	288
Detector technology	AREA DETECTOR
Collection date	1999-12-01
Detector	ENRAF-NONIUS FAST
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	56.100, 96.400, 57.770
Unit cell angles	90.00, 107.30, 90.00

Refinement procedure

Resolution	24.100 - 2.000
R-factor	0.168
Rwork	0.168
R-free	0.21700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006 *
RMSD bond angle	1.300 *
Data reduction software	MADNESS
Data scaling software	SCALA
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	2.130
High resolution limit [Å]	2.000	2.020 *
Rmerge	0.087	0.156
Total number of observations	77804 *
Number of reflections	33790
<I/σ(I)>	13.2
Completeness [%]	91.4	84.6 *
Redundancy	2.3	4.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	4.5 *	4 *	30% PEG400, 0.02M CdCl2, 0.1M sodium acetate pH 4.5 , pH 4.6, MICRODIALYSIS, temperature 277K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG400	30 (%(w/v))
2	1	reservoir		0.02 (M)
3	1	reservoir	sodium acetate	0.1 (M)
4	1	drop	protein	10 (mg/ml)