5VIE

Electrophilic probes for deciphering substrate recognition by O-GlcNAc transferase

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]	293
Detector technology	CCD
Collection date	2015-11-14
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.978
Spacegroup name	C 2 2 21
Unit cell lengths	138.734, 200.025, 152.986
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.010 - 2.600
R-factor	0.2506
Rwork	0.248
R-free	0.30804
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3pe3
RMSD bond length	0.016
RMSD bond angle	1.975
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]	50.010	2.690
High resolution limit [Å]	2.600	2.600
Rmerge	0.098	0.629
Rpim	0.053	0.321
Number of reflections	68209	6807
<I/σ(I)>	13.8	1.95
Completeness [%]	98.6	99.9
Redundancy	4.3	4.6
CC(1/2)		0.878

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION		293	0.08 M Tris (pH 8.5), 0.02 M sodium cacodylate trihydrate (pH 6.5), 1.24 M ammonium sulfate, and 6% w/v polyethylene glycol 8,000.