5OHT

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-12-12
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.92819
Spacegroup name	P 1
Unit cell lengths	68.473, 86.269, 86.810
Unit cell angles	100.76, 113.77, 97.14

Refinement procedure

Resolution	44.620 - 1.870
R-factor	0.1678
Rwork	0.166
R-free	0.20180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5aee
RMSD bond length	0.019
RMSD bond angle	1.702
Data reduction software	xia2 (3.10)
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.620	1.900
High resolution limit [Å]	1.870	1.870
Rmerge	0.038	0.797
Number of reflections	140829	6956
<I/σ(I)>	14.8	1.2
Completeness [%]	97.8	96.9
Redundancy	3.5	3.6
CC(1/2)	0.999	0.622

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	25 MG/ML-1 PROTEIN IN 50 MM NAPO4 , PH6.5, AND 250 MM NACL BUFFER IS MIXED WITH EQUAL VOLUME OF PRECIPITANT COMPOSED OF 50-60% (V/V) 2-METHYL-2, 4-PENTANEDIOL, 0.1-0.15 M CACL2, AND 20 DEGREE