6NWZ

Crystal structure of Agd3 a novel carbohydrate deacetylase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-11
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.28308
Spacegroup name	P 61 2 2
Unit cell lengths	77.970, 77.970, 640.310
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.865 - 2.600
R-factor	0.1923
Rwork	0.190
R-free	0.24230
Structure solution method	SAD
Data reduction software	XDS
Data scaling software	Aimless (0.5.21)
Phasing software	SHELX
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.870	2.694
High resolution limit [Å]	2.590	2.590
Rmerge	0.025	0.364
Rmeas	0.035	0.364
Rpim	0.025	0.257
Number of reflections	37314	487
<I/σ(I)>	17.91
Completeness [%]	86.1	13.57
Redundancy	2
CC(1/2)	0.999	0.968

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	1.7 % (w/v) PEG 400, 15 % (v/v) glycerol, 1.7 M ammonium sulfate, 0.25 % (w/v) PEG3350, 85 mM HEPES pH 7.5
2	VAPOR DIFFUSION, HANGING DROP	7.5	293	1.7 % (w/v) PEG 400, 15 % (v/v) glycerol, 1.7 M ammonium sulfate, 0.25 % (w/v) PEG3350, 85 mM HEPES pH 7.5