8P0L

Crystal structure of human O-GlcNAcase in complex with an S-linked CKII peptide

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	2018-04-15
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9159
Spacegroup name	P 43 21 2
Unit cell lengths	101.499, 101.499, 284.617
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	95.785 - 2.500
Rwork	0.216
R-free	0.27110
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.446
Data scaling software	Aimless
Refinement software	REFMAC (5.8.0405)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	284.620	284.620	2.580
High resolution limit [Å]	2.500	10.310	2.500
Rmerge	0.101	0.032	0.840
Rmeas	0.108	0.035	0.892
Rpim	0.037	0.012	0.300
Number of reflections	52629	52629	4489
<I/σ(I)>	14.4
Completeness [%]	100.0
Redundancy	15.7	13.3	16.5
CC(1/2)	0.999	1.000	0.843

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291.15	0.14 - 0.2 M triammonium citrate pH 7.5, 16-20 % PEG 3350