5OXD

Complex of a C. perfringens O-GlcNAcase with a fragment hit

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-08-30
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.9678
Spacegroup name	P 61
Unit cell lengths	117.794, 117.794, 147.233
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.010 - 2.600
R-factor	0.17436
Rwork	0.172
R-free	0.22061
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2yds
RMSD bond length	0.015
RMSD bond angle	1.774
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.010	2.720
High resolution limit [Å]	2.600	2.600
Rmerge	0.222	2.380
Rmeas	0.254	2.704
Rpim	0.122	0.127
Number of reflections	35270	4326
<I/σ(I)>	7.9	1
Completeness [%]	99.1	99.5
Redundancy	7.9	8.2
CC(1/2)	0.993	0.700

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	Apo crystals were grown in 0.6 M NaAcetate pH 7.5, 0.175 M cadmium sulphate (ML). Crystals were then transferred into a drop supplemented with 10 mM ligand and incubated for 4 h. Crystals were cryo-protected by short immersion in ML supplemented with 20% glycerol and saturated with ligand.