5NPC

Crystal Structure of D412N nucleophile mutant cjAgd31B (alpha-transglucosylase from Glycoside Hydrolase Family 31) in complex with unreacted 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	2016-05-08
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97949
Spacegroup name	P 6 2 2
Unit cell lengths	197.140, 197.140, 102.780
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	65.670 - 1.960
R-factor	0.19081
Rwork	0.189
R-free	0.22676
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4b9y
RMSD bond length	0.012
RMSD bond angle	1.570
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]	65.670	2.010
High resolution limit [Å]	1.960	1.960
Rmerge	0.200	2.991
Rpim	0.046	0.698
Number of reflections	84174	6171
<I/σ(I)>	11.4	1.2
Completeness [%]	99.9	99.9
Redundancy	20	19.2
CC(1/2)	0.999	0.625

Crystallization Conditions

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