5NPD

Crystal Structure of D412N nucleophile mutant cjAgd31B (alpha-transglucosylase from Glycoside Hydrolase Family 31) in complex with alpha Cyclophellitol Aziridine probe CF021

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	2016-07-04
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9795
Spacegroup name	P 6 2 2
Unit cell lengths	197.312, 197.312, 102.772
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.390 - 1.950
R-factor	0.17291
Rwork	0.171
R-free	0.20994
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4b9y
RMSD bond length	0.013
RMSD bond angle	1.604
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]	47.390	1.990
High resolution limit [Å]	1.950	1.950
Rmerge	0.102	1.408
Rpim	0.023	0.320
Number of reflections	85623	4474
<I/σ(I)>	21.7	2.6
Completeness [%]	100.0	100
Redundancy	20.1	20.3
CC(1/2)	0.999	0.899

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