8RW3

Crystal Structure of Agd31B, alpha-transglucosylase, complexed with a non-covalent 1,2- Cyclophellitol aziridine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-11-20
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9537
Spacegroup name	C 2 2 2
Unit cell lengths	197.020, 341.249, 102.805
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.820 - 1.900
R-factor	0.21932
Rwork	0.217
R-free	0.26108
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.624
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.830	1.930
High resolution limit [Å]	1.900	1.900
Number of reflections	270451	13299
<I/σ(I)>	9.1
Completeness [%]	100.0
Redundancy	14
CC(1/2)	0.990	0.440

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	1.8 Ammonium sulfate, 0.1 M HEPES pH 7.0, 2% PEG 400