5ZZK

A Con Artist: Phenylphenoxybenzamide is not a Glycosyltransferase Inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL15A1
Synchrotron site	NSRRC
Beamline	BL15A1
Temperature [K]	80
Detector technology	CCD
Collection date	2015-08-16
Detector	RAYONIX MX300HE
Wavelength(s)	0.97622
Spacegroup name	P 21 21 2
Unit cell lengths	153.880, 39.640, 55.830
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.640
R-factor	0.2493
Rwork	0.245
R-free	0.32730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3vmq
RMSD bond length	0.021
RMSD bond angle	2.142
Data reduction software	iMOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.710
High resolution limit [Å]	2.640	2.640
Rmerge		0.440
Number of reflections	8774
<I/σ(I)>	9.1	3.5
Completeness [%]	51.0	51
Redundancy	2.1	2.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	278.15	100 mM MgCl2, 100 mM Na HEPES pH 8, and 16 % wt/vol PEG400 (Sigma)