5NPE

Crystal Structure of cjAgd31B (alpha-transglucosylase from Glycoside Hydrolase Family 31) in complex with beta Cyclophellitol Aziridine probe KY358

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	2017-02-12
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9795
Spacegroup name	P 6 2 2
Unit cell lengths	197.000, 197.000, 103.000
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.430 - 1.950
R-factor	0.19345
Rwork	0.191
R-free	0.23656
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4b9y
RMSD bond length	0.015
RMSD bond angle	1.703
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.430	1.990
High resolution limit [Å]	1.950	1.950
Rmerge	0.071	0.455
Rpim	0.022	0.149
Number of reflections	85516	4450
<I/σ(I)>	28.8	6.8
Completeness [%]	100.0	100
Redundancy	20	19
CC(1/2)	1.000	0.984

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