6BEE

Crystal structure of VACV D13 in complex with Rifaximin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2013-08-02
Detector	ADSC QUANTUM 210
Wavelength(s)	0.953700
Spacegroup name	P 61 2 2
Unit cell lengths	191.140, 191.140, 253.270
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 3.110
R-factor	0.198
Rwork	0.197
R-free	0.21800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	pdbid 3SAM
RMSD bond length	0.007
RMSD bond angle	0.950
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	BUSTER
Refinement software	BUSTER

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	3.190
High resolution limit [Å]	3.110	13.890	3.110
Rmerge	0.330	0.052	2.044
Rmeas	0.337	0.053	2.092
Number of reflections	49697	647	3579
<I/σ(I)>	12.96	45.46	1.89
Completeness [%]	99.9	96.6	98.6
Redundancy	22.118	17.77	22.08
CC(1/2)	0.994	1.000	0.647

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.8	298	3.5-4.0 M sodium formate and 0.1 M citric acid