1UD5

Crystal structure of AmyK38 with rubidium ion

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44B2
Synchrotron site	SPring-8
Beamline	BL44B2
Temperature [K]	100
Detector technology	CCD
Detector	MARRESEARCH
Wavelength(s)	0.8100
Spacegroup name	P 2 3
Unit cell lengths	132.605, 132.605, 132.605
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	100.000 * - 2.700
Rwork	0.213
R-free	0.27200 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Model of native AmyK38 structure
RMSD bond length	0.007
RMSD bond angle	22.900 *
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	2.800
High resolution limit [Å]	2.700	2.700
Rmerge	0.093	0.262
Total number of observations	260419 *
Number of reflections	20574 *
<I/σ(I)>	27.4	10.9
Completeness [%]	95.0 *	88.1 *
Redundancy	12.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7.5 *	293	PEG 8000, rubidium acetate, glycerol, MES-NaOH, Tris-HCl, pH 6.8, Soaking of native crystals, temperature 293K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	Tris-HCl	10 (mM)	pH7.5
2	1	drop	protein	10 (mg/ml)
3	1	reservoir	cacodylate-NaOH	0.085 (M)	pH6.8
4	1	reservoir	PEG8000	25.5 (%(w/v))
5	1	reservoir	sodium acetate	0.17 (M)
6	1	reservoir	glycerol	15 (%(v/v))