5VVV

Structural Investigations of the Substrate Specificity of Human O-GlcNAcase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	80
Detector technology	CCD
Collection date	2017-02-22
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.978
Spacegroup name	P 1 21 1
Unit cell lengths	83.084, 96.258, 89.809
Unit cell angles	90.00, 114.29, 90.00

Refinement procedure

Resolution	50.000 - 2.800
R-factor	0.19916
Rwork	0.196
R-free	0.25684
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5un8
RMSD bond length	0.013
RMSD bond angle	1.706
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0131)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.800
High resolution limit [Å]	2.700	2.700
Rpim	0.049	0.341
Number of reflections	31917	1705
<I/σ(I)>	1.5
Completeness [%]	99.8	98.6
Redundancy	5.6	5.5
CC(1/2)		0.580

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION		293	0.024 M ammonium citrate tribasic (pH 7.0), 0.015 M MES monohydrate, 0.096 M potassium thiocyanate, 0.25 M Sodium acetate trihydrate, 0.037 M imidazole, 0.002 M zinc sulfate heptahydrate, 9.6 % w/v polyethylene glycol 3,350, 2.4 % w/v polyethylene glycol monomethyl ether 2,000, and 4% w/v polyethylene glycol monomethyl ether 550