9JLW

Crystal structure of GH57 family amylopullulanase from Aquifex aeolicus mutant D352N in complex with maltoheptaose

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	2023-11-23
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.97918
Spacegroup name	P 1 2 1
Unit cell lengths	61.420, 41.150, 193.210
Unit cell angles	90.00, 94.48, 90.00

Refinement procedure

Resolution	59.718 - 1.950
R-factor	0.1968
Rwork	0.195
R-free	0.23280
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.810
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	64.210	2.000
High resolution limit [Å]	1.950	1.950
Rmerge		1.398
Rmeas	0.223	1.653
Number of reflections	70504	5134
<I/σ(I)>	6.6
Completeness [%]	99.4
Redundancy	6.5
CC(1/2)	0.993	0.459

Crystallization Conditions

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