7P4D

Crystal Structure of Agd31B, alpha-transglucosylase in Glycoside Hydrolase Family 31, in complex with covalent Cyclophellitol Sulfamidate probe KK130

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	197.076, 197.076, 102.149
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	98.538 - 1.850
Rwork	0.188
R-free	0.22160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4b9y
RMSD bond length	0.010
RMSD bond angle	1.620
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]	98.540	1.880
High resolution limit [Å]	1.850	1.850
Rmerge	0.133	2.685
Rmeas	0.136	2.741
Rpim	0.027	0.545
Number of reflections	99190	4849
<I/σ(I)>	14.2	1.4
Completeness [%]	100.0
Redundancy	24.7
CC(1/2)	0.999	0.696

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