6PNR

A GH31 family sulfoquinovosidase from E. rectale in complex with aza-sugar inhibitor IFGSQ

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-04-03
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9573
Spacegroup name	P 21 21 21
Unit cell lengths	102.620, 122.667, 126.733
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.560 - 1.900
R-factor	0.1794
Rwork	0.176
R-free	0.21700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5aed
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.360	49.360	1.930
High resolution limit [Å]	1.900	10.410	1.900
Rmerge	0.090	0.028	1.572
Rmeas	0.100	0.032	1.775
Rpim	0.043	0.014	0.812
Total number of observations	663655	4006	28954
Number of reflections	126226	871	6167
<I/σ(I)>	10.3	36	1
Completeness [%]	100.0	98.5	100
Redundancy	5.3	4.6	4.7
CC(1/2)	0.998	0.999	0.348

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	15% PEG 4000, 0.1 M MgCl2, 0.05 M Tris-HCl, pH 8.0