6MA1

Crystal structure of human O-GlcNAc transferase bound to a peptide from HCF-1 pro-repeat 2 (11-26) and inhibitor 4a

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-04-18
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9792
Spacegroup name	P 32 2 1
Unit cell lengths	100.303, 100.303, 130.301
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.804 - 2.750
R-factor	0.2011
Rwork	0.199
R-free	0.24030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4n39
RMSD bond length	0.002
RMSD bond angle	0.422
Data reduction software	iMOSFLM
Data scaling software	Aimless (0.6.2)
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.150	50.150	2.900
High resolution limit [Å]	2.750	8.700	2.750
Rmerge	0.211	0.076	1.539
Rmeas	0.226	0.082	1.665
Rpim	0.082	0.030	0.628
Number of reflections	20214	710	2903
<I/σ(I)>	6.1
Completeness [%]	99.8	99.5	99.8
Redundancy	7.3	7.1	6.7
CC(1/2)	0.994	0.996	0.248

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	1.1 M Sodium Citrate Tribasic Dihydrate, 0.1M Tris, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K