9IHX

Co-crystal structure of GH57 family amylopullulanase wild type from Aquifex aeolicus with maltopentaose

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	2023-12-15
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.97918
Spacegroup name	P 1 2 1
Unit cell lengths	61.533, 41.189, 195.083
Unit cell angles	90.00, 96.12, 90.00

Refinement procedure

Resolution	61.183 - 1.860
R-factor	0.1802
Rwork	0.178
R-free	0.22490
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.864
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	96.990	1.960
High resolution limit [Å]	1.860	1.860
Rmerge	0.240	1.841
Rmeas	0.262	2.011
Rpim	0.103	0.800
Total number of observations	513051	74755
Number of reflections	81058	11976
<I/σ(I)>	5.1	1.2
Completeness [%]	98.0
Redundancy	6.3	6.2
CC(1/2)	0.988	0.487

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		338	0.1 M Sodium citrate, pH 4.2, 20% PEG 3350