5NPR

The human O-GlcNAc transferase in complex with a thiol-linked bisubstrate inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-07-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.976
Spacegroup name	F 2 2 2
Unit cell lengths	138.038, 150.951, 200.540
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.010 - 1.850
R-factor	0.2065
Rwork	0.205
R-free	0.23641
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3pe4
RMSD bond length	0.010
RMSD bond angle	1.408
Data reduction software	XDS
Data scaling software	Aimless (0.5.15)
Phasing software	MOLREP (11.4.03)
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.010	1.880
High resolution limit [Å]	1.850	1.850
Rmerge	0.060	0.871
Rpim	0.048	0.711
Number of reflections	88158
<I/σ(I)>	9.7	1.3
Completeness [%]	99.5	99.8
Redundancy	4	4.1
CC(1/2)	0.990	0.650

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.4	295	Reservoir solution: 1.45 M K2HPO4, 8 mM EDTA, 1% xylitol Drop solution: 1.45 M K2HPO4, 8 mM EDTA, 1% xylitol, 0.5 M (NH4)2SO4, crystal seeds Seeds were generated from crystals grown in 1.3 M DL-Malic acid, 0.1 M Bis-Tris propane pH 6.4