9JLS

Crystal structure of GH57 family amylopullulanase from Aquifex aeolicus wild type in complex with acarbose

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-08-01
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.97918
Spacegroup name	P 1 21 1
Unit cell lengths	72.430, 167.410, 97.980
Unit cell angles	90.00, 109.38, 90.00

Refinement procedure

Resolution	66.500 - 3.060
R-factor	0.1826
Rwork	0.180
R-free	0.22960
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.529
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	66.500	3.140
High resolution limit [Å]	3.060	3.060
Rmerge		1.653
Rmeas	0.406	1.824
Rpim		0.761
Number of reflections	41253	3050
<I/σ(I)>	4.5
Completeness [%]	99.4
Redundancy	5.8
CC(1/2)	0.961	0.357

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	40% MPD, 5% PEG 8000, 0.1M MES 6.5