6M4M

X-ray crystal structure of the E249Q mutan of alpha-amylase I and maltohexaose complex from Eisenia fetida

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NE3A
Synchrotron site	Photon Factory
Beamline	AR-NE3A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-12-16
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.00
Spacegroup name	P 32 2 1
Unit cell lengths	96.809, 96.809, 121.233
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.920 - 1.700
R-factor	0.158744131505
Rwork	0.158
R-free	0.18004
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6m4k
RMSD bond length	0.006
RMSD bond angle	0.897
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.400	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.081	0.952
Rmeas	0.090	1.064
Number of reflections	72722	3840
<I/σ(I)>	18.2	2.3
Completeness [%]	100.0	100
Redundancy	10	9.9
CC(1/2)	0.999	0.822

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	1.3 M lithium sulfate, 3% (v/v) PEG 400, 0.1 M magnesium sulfate, 0.1 M sodium acetat, 10 mM maltohexaose