1J0H

Crystal structure of Bacillus stearothermophilus neopullulanase

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	1999-07-02
Detector	ADSC QUANTUM 4
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	68.713, 72.762, 123.640
Unit cell angles	90.00, 90.84, 90.00

Refinement procedure

Resolution	10.000 - 1.900
Rwork	0.163
R-free	0.20300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.300
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	AMoRE
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	32.000	2.020
High resolution limit [Å]	1.900	1.900
Rmerge	0.059 *	0.187 *
Total number of observations	321350 *
Number of reflections	90890 *
Completeness [%]	94.2	71.1 *

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)