9JLR

Crystal structure of GH57 family amylopullulanase from Aquifex aeolicus mutant E256Q in complex 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	2021-08-21
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.97914
Spacegroup name	P 1 21 1
Unit cell lengths	72.170, 165.170, 98.010
Unit cell angles	90.00, 109.46, 90.00

Refinement procedure

Resolution	46.010 - 2.790
R-factor	0.1907
Rwork	0.188
R-free	0.24460
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.799
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]	62.920	2.860
High resolution limit [Å]	2.790	2.790
Rmerge		1.687
Rmeas		1.816
Number of reflections	52825	3869
<I/σ(I)>	7.7
Completeness [%]	98.4
Redundancy	6.9
CC(1/2)	0.990	0.391

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	45% MPD, 5% PEG8000, 0.1 M MES 6.5