7KHS

OgOGA IN COMPLEX WITH LIGAND 55

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	2018-01-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.96862
Spacegroup name	P 1 2 1
Unit cell lengths	105.231, 83.076, 122.964
Unit cell angles	90.00, 90.25, 90.00

Refinement procedure

Resolution	44.790 - 1.780
R-factor	0.2734
Rwork	0.273
R-free	0.29610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	previously solved O. granulosus O-GlcNAcase structure
RMSD bond length	0.015
RMSD bond angle	1.725
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.790	2.040
High resolution limit [Å]	1.780	1.780
Rmerge	0.054	0.490
Rmeas	0.071	0.639
Number of reflections	176418	60543
<I/σ(I)>	7.7	1.75
Completeness [%]	88.4	94
Redundancy	1.9	2
CC(1/2)	0.998	0.681

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8.75	293	22% PEG-4000, 0.15M MgCl2, 0.1M Tris