1J0K

Crystal structure of neopullulanase E357Q complex with isopanose

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL40B2
Synchrotron site	SPring-8
Beamline	BL40B2
Temperature [K]	100
Detector technology	CCD
Collection date	2001-07-02
Detector	ADSC QUANTUM 4
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	68.006, 73.758, 123.246
Unit cell angles	90.00, 90.15, 90.00

Refinement procedure

Resolution	10.000 - 3.200
Rwork	0.174
R-free	0.21200
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.400
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	AMoRE
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	3.400
High resolution limit [Å]	3.200	3.200
Rmerge	0.110 *	0.221 *
Total number of observations	75444 *
Number of reflections	20308 *
Completeness [%]	99.6 *	100 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	20 *	PEG 8000, sodium chloride, cacodylate , pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	sodium cacodylate	100 (mM)	pH6.5
2	1	reservoir	PEG8000	180 (mg/ml)
3	1	reservoir		300 (mM)
4	1	drop	sodium phosphate	5 (mM)	pH6.5
5	1	drop	2-mercaptoethanol	10 (mM)
6	1	drop	enzyme	10 (mg/ml)