1UD3

Crystal structure of AmyK38 N289H mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL45PX
Synchrotron site	SPring-8
Beamline	BL45PX
Temperature [K]	100
Detector technology	CCD
Wavelength(s)	1.0200
Spacegroup name	P 2 3
Unit cell lengths	132.473, 132.473, 132.473
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	100.000 * - 2.150
Rwork	0.233
R-free	0.26400 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Model of AmyK38 wild-type structure
RMSD bond length	0.006
RMSD bond angle	23.100 *
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	2.190
High resolution limit [Å]	2.150	2.150
Rmerge	0.077	0.296
Total number of observations	345465 *
Number of reflections	40862 *
<I/σ(I)>	19.5	3.4
Completeness [%]	96.7 *	91 *
Redundancy	8.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7.5 *	293	MPD, PEG 4000, sodium citrate, Tris-HCl, pH 6.5, VAPOR DIFFUSION, SITTING DROP, 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))