8JJM

X-ray crystal structure of a multifunctional enzyme (Amy63) from Vibrio alginolyticus 63

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-05-16
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97920
Spacegroup name	P 1 21 1
Unit cell lengths	93.785, 55.495, 106.755
Unit cell angles	90.00, 91.29, 90.00

Refinement procedure

Resolution	35.790 - 1.800
R-factor	0.1615
Rwork	0.161
R-free	0.19190
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.913
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.790	1.868
High resolution limit [Å]	1.800	1.803
Rmerge	0.108
Number of reflections	101586	101586
<I/σ(I)>	12.26
Completeness [%]	90.7
Redundancy	3.7
CC(1/2)	0.994	0.994

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.1 M HEPES, 70% MPD, pH8.0
1	VAPOR DIFFUSION, HANGING DROP		291	0.1 M HEPES, 70% MPD, pH8.0