9JLT

GH57 family amylopullulanase D352N mutant from Aquifex aeolicus complex with alpha-cyclodextrin

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	2024-05-01
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.97918
Spacegroup name	P 1 2 1
Unit cell lengths	61.446, 41.497, 195.485
Unit cell angles	90.00, 96.46, 90.00

Refinement procedure

Resolution	60.216 - 1.560
R-factor	0.185
Rwork	0.184
R-free	0.21210
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.927
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]	97.120	1.640
High resolution limit [Å]	1.556	1.560
Rmerge	0.153	1.779
Rmeas	0.170	1.976
Number of reflections	141554	20553
<I/σ(I)>	5.5
Completeness [%]	99.9
Redundancy	5.3
CC(1/2)	0.994	0.444

Crystallization Conditions

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