5OHS

A GH31 family sulfoquinovosidase mutant D455N in complex with pNPSQ

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-09-18
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97951
Spacegroup name	P 1 21 1
Unit cell lengths	104.200, 169.190, 169.690
Unit cell angles	90.00, 92.80, 90.00

Refinement procedure

Resolution	75.770 - 1.970
R-factor	0.182
Rwork	0.181
R-free	0.20260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	apo
RMSD bond length	0.018
RMSD bond angle	1.871
Data reduction software	xia2
Data scaling software	xia2
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	75.770	2.020
High resolution limit [Å]	1.970	1.970
Rmerge	0.078	0.965
Number of reflections	411803	30415
<I/σ(I)>	11.6	1.4
Completeness [%]	99.8	100
Redundancy	4.1	4.2
CC(1/2)	0.998	0.558

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Protein stock at 45 mg/mL in the buffer of 50 mM NaPO4 and 500 mM NaCl is mixed with the precipitant of 0.2 M KSCN, 21% PEG3350, 0.1 M bis-Tris propane pH 6.5, at a ratio of 1.2: 1.