5UN9

The crystal structure of human O-GlcNAcase in complex with Thiamet-G

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	80
Detector technology	CCD
Collection date	2016-06-04
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.978
Spacegroup name	P 1 21 1
Unit cell lengths	82.572, 96.106, 89.534
Unit cell angles	90.00, 115.01, 90.00

Refinement procedure

Resolution	29.797 - 2.500
R-factor	0.2127
Rwork	0.210
R-free	0.26040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5tke
RMSD bond length	0.011
RMSD bond angle	1.211
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.540
High resolution limit [Å]	2.500	2.500
Rmerge	0.063
Rpim		0.278
Number of reflections	44310	2106
<I/σ(I)>	23	2
Completeness [%]	99.5	95.1
Redundancy	5.3	5.2
CC(1/2)		0.785

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION		293	0.128 M potassium thiocyanate, 0.032 M ammonium citrate tribasic (pH 7.0), 0.016 M imidazole (pH 7.0), 0.002 M zinc sulfate heptahydrate, 0.02 M MES monohydrate (pH 6.5), 12.8% w/v polyethylene glycol 3,350, 3.2% w/v polyethylene glycol monomethyl ether 2,000, 5% v/v polyethylene glycol monomethyl ether 550