6BEH

Crystal structure of VACV D13 in complex with Rifapentine

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	190.790, 190.790, 253.530
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.680 - 3.000
R-factor	0.199
Rwork	0.198
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 reduction software	XDS
Data scaling software	XSCALE
Phasing software	BUSTER (2.10)
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.680	29.680	3.080
High resolution limit [Å]	3.000	13.430	3.000
Rmerge	0.215	0.036	1.382
Rmeas	0.222	0.037	1.430
Number of reflections	53571	621	3929
<I/σ(I)>	15.47	59.09	2.26
Completeness [%]	97.6	83.6	98.4
Redundancy	15.741	13.448	15.703
CC(1/2)	0.993	1.000	0.608

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