2XPK

Cell-penetrant, nanomolar O-GlcNAcase inhibitors selective against lysosomal hexosaminidases

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM14
Synchrotron site	ESRF
Beamline	BM14
Temperature [K]	100
Spacegroup name	I 21 21 21
Unit cell lengths	130.145, 144.970, 153.061
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.020 - 2.400
R-factor	0.19608
Rwork	0.196
R-free	0.24231
Structure solution method	DIRECT METHODS
Starting model (for MR)	2j62
RMSD bond length	0.013
RMSD bond angle	1.338
Data reduction software	MOSFLM
Data scaling software	SCALEPACK
Phasing software	REFMAC
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.490
High resolution limit [Å]	2.400	2.400
Rmerge	0.130	0.610
Number of reflections	53607
<I/σ(I)>	14.7	2.3
Completeness [%]	95.9	88.6
Redundancy	4	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1