6BEC

Crystal structure of VACV D13 in complex with Rifabutin

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 210r
Wavelength(s)	0.953700
Spacegroup name	P 61 2 2
Unit cell lengths	188.620, 188.620, 261.550
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.990 - 2.910
R-factor	0.197
Rwork	0.195
R-free	0.22600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	pdbid 3SAM
RMSD bond length	0.008
RMSD bond angle	0.970
Data scaling software	XSCALE
Refinement software	BUSTER

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.990	19.990	2.980
High resolution limit [Å]	2.910	13.000	2.910
Rmerge	0.271	0.045	1.733
Rmeas	0.280	0.047	1.793
Number of reflections	60691	795	4296
<I/σ(I)>	12.45	42.35	1.87
Completeness [%]	99.8	97.1	97.5
Redundancy	15.369	12.348	15.058
CC(1/2)	0.994	0.999	0.625

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.8	293	1.7-2.2 M sodium formate and 0.1 M citric acid