9JLU

GH57 family amylopullulanase from Aquifex aeolicus D352N mutant complex with beta-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	C 1 2 1
Unit cell lengths	202.550, 40.610, 63.340
Unit cell angles	90.00, 96.25, 90.00

Refinement procedure

Resolution	33.558 - 1.880
R-factor	0.1674
Rwork	0.165
R-free	0.20640
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.881
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHENIX
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.560	1.930
High resolution limit [Å]	1.880	1.880
Rmerge		1.381
Rmeas		1.493
Rpim		0.562
Number of reflections	42138	3111
<I/σ(I)>	9
Completeness [%]	99.8
Redundancy	6.8	6.9
CC(1/2)	0.996	0.474

Crystallization Conditions

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