5HGV

Structure of an O-GlcNAc transferase point mutant, D554N in complex with peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X25
Synchrotron site	NSLS
Beamline	X25
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-03-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.09999
Spacegroup name	I 1 2 1
Unit cell lengths	98.350, 137.190, 153.070
Unit cell angles	90.00, 103.05, 90.00

Refinement procedure

Resolution	40.925 - 2.050
R-factor	0.2182
Rwork	0.217
R-free	0.23740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3pe4
RMSD bond length	0.004
RMSD bond angle	0.661
Data reduction software	iMOSFLM
Data scaling software	SCALA (0.5.12)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.930	40.930	2.090
High resolution limit [Å]	2.050	11.230	2.050
Rmerge	0.097	0.078	0.324
Rpim	0.066	0.049	0.243
Total number of observations	313938	2493	12334
Number of reflections	117637
<I/σ(I)>	5.9	10.8	1.9
Completeness [%]	95.2	97.9	86.3
Redundancy	2.7	3.2	2.3
CC(1/2)	0.976	0.989	0.521

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	1.6 M Lithium Sulfate, 0.1 M Bis Tris Propane pH 7.0