6BED

Crystal structure of VACV D13 in complex with Rifampicin

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	2014-03-29
Detector	ADSC QUANTUM 210r
Wavelength(s)	1.00002
Spacegroup name	P 61 2 2
Unit cell lengths	190.150, 190.150, 257.570
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.990 - 2.750
R-factor	0.212
Rwork	0.210
R-free	0.23700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	pdbid 3SAM
RMSD bond length	0.007
RMSD bond angle	0.960
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	BUSTER
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.990	19.990	2.780
High resolution limit [Å]	2.710	12.100	2.710
Rmerge	0.224	0.035	2.396
Rmeas	0.227	0.036	2.427
Total number of observations	3254317
Number of reflections	74019	753	4861
<I/σ(I)>	23.56	95.34	2.53
Completeness [%]	98.5	75.1	89.2
Redundancy	43.966	37.817	39.693
CC(1/2)	0.999	1.000	0.758

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.8	293	3.5-4.0 M sodium formate and 0.1 M citric acid