9JLV

Crystal structure of GH57 family amylopullulanase from Aquifex aeolicus mutant E256Q in complex with alpha-cyclodextrin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL10U2
Synchrotron site	SSRF
Beamline	BL10U2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-05-05
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	C 1 2 1
Unit cell lengths	199.970, 40.570, 62.620
Unit cell angles	90.00, 102.82, 90.00

Refinement procedure

Resolution	25.218 - 1.510
R-factor	0.165
Rwork	0.164
R-free	0.18400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.918
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]	28.580	1.550
High resolution limit [Å]	1.510	1.510
Rmerge	0.062	0.781
Rmeas	0.067	0.925
Rpim	0.027	0.483
Number of reflections	76826	5334
<I/σ(I)>	15.8
Completeness [%]	99.2
Redundancy	5.9
CC(1/2)	0.999	0.515

Crystallization Conditions

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