6MA4

Crystal structure of human O-GlcNAc transferase bound to a peptide from HCF-1 pro-repeat 2 (11-26) and inhibitor 3a

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-03-14
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9791
Spacegroup name	P 61 2 2
Unit cell lengths	98.630, 98.630, 365.202
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	77.370 - 2.000
R-factor	0.1923
Rwork	0.191
R-free	0.22040
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4n3a
RMSD bond length	0.004
RMSD bond angle	0.603
Data reduction software	iMOSFLM
Data scaling software	Aimless (0.6.2)
Phasing software	PHENIX
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	77.370	77.370	2.040
High resolution limit [Å]	2.000	9.590	2.000
Rmerge	0.177	0.053	1.058
Rmeas	0.198	0.060	1.179
Rpim	0.087	0.026	0.512
Number of reflections	70941	787	4477
<I/σ(I)>	4.9
Completeness [%]	98.7	95.4	98.6
Redundancy	4.9	4.1	5.1
CC(1/2)	0.990	0.997	0.489

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	1.05 M Sodium Citrate Tribasic Dihydrate, 0.1M Tris, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K