5NPB

Crystal Structure of cjAgd31B (alpha-transglucosylase from Glycoside Hydrolase Family 31) in complex with alpha Cyclophellitol Cyclosulfate probe ME647

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-03-18
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9795
Spacegroup name	P 6 2 2
Unit cell lengths	197.380, 197.380, 102.909
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.850 - 1.900
R-factor	0.19769
Rwork	0.196
R-free	0.22785
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4b9y
RMSD bond length	0.014
RMSD bond angle	1.673
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]	49.850	1.930
High resolution limit [Å]	1.900	1.900
Rmerge	0.077	0.755
Rpim	0.016	0.156
Number of reflections	92616	4491
<I/σ(I)>	30.2	5.5
Completeness [%]	100.0	100
Redundancy	24.1	24.1
CC(1/2)	1.000	0.959

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