5VIF

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	2015-10-24
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.978
Spacegroup name	F 2 2 2
Unit cell lengths	139.084, 152.733, 199.398
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.010 - 2.250
R-factor	0.18424
Rwork	0.182
R-free	0.22849
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3pe3
RMSD bond length	0.019
RMSD bond angle	2.052
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	2.170
High resolution limit [Å]	2.100	2.130
Rmerge	0.073	0.360
Rpim	0.031	0.157
Number of reflections	58556	2858
<I/σ(I)>	40.8	4
Completeness [%]	99.6	98.3
Redundancy	6.7	6
CC(1/2)		0.963

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION		293	0.08 M BIS-TRIS propane (pH 7.0), 0.02 M sodium cacodylate trihydrate (pH 6.5), 2.8 M sodium formate, 0.04 M ammonium sulfate, and 6% w/v polyethylene glycol 8,000.