7P4C

Crystal Structure of Agd31B, alpha-transglucosylase in Glycoside Hydrolase Family 31, in complex with noncovalent Cyclophellitol Sulfamidate probe KK131

This is a non-PDB format compatible entry.

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	2019-07-19
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97950
Spacegroup name	P 6 2 2
Unit cell lengths	197.000, 197.000, 102.156
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	102.310 - 1.860
Rwork	0.192
R-free	0.22900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4b9y
RMSD bond length	0.010
RMSD bond angle	1.603
Data reduction software	xia2
Data scaling software	xia2
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	102.310	1.890
High resolution limit [Å]	1.860	1.860
Rmerge	0.124	2.839
Rmeas	0.127	2.900
Rpim	0.025	0.589
Number of reflections	97555	4790
<I/σ(I)>	14.5	1.3
Completeness [%]	100.0
Redundancy	24.6
CC(1/2)	0.999	0.618

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	1.8 M AMMONIUM SULFATE, 0.1 M HEPES (PH 7.0), 2% PEG400