5UQT

Clostridium difficile Toxin B (TcdB) glucosyltransferase domain co-crystallized with apigenin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2016-04-20
Detector	RAYONIX MX-300
Wavelength(s)	0.97856
Spacegroup name	C 2 2 21
Unit cell lengths	82.090, 154.810, 271.360
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.437 - 2.750
R-factor	0.1981
Rwork	0.196
R-free	0.23590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bvm
RMSD bond length	0.007
RMSD bond angle	0.906
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall
Low resolution limit [Å]	44.437
High resolution limit [Å]	2.750
Number of reflections	45388
<I/σ(I)>	21.33
Completeness [%]	99.8
Redundancy	6.6
CC(1/2)	0.549

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		294	0.1 M HEPES pH 7.5-8.5, 0.2 M Mg(CH3CHOO)2, PEG 3350 5-25%