6BEF

Crystal structure of VACV D13 in complex with 3-formyl rifamycin SV

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	191.060, 191.060, 254.320
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.960 - 3.210
R-factor	0.197
Rwork	0.195
R-free	0.22100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	pdbid 3SAM
RMSD bond length	0.007
RMSD bond angle	0.920
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]	19.960	19.960	3.290
High resolution limit [Å]	3.210	14.340	3.210
Rmerge	0.326	0.056	1.718
Rmeas	0.337	0.058	1.777
Number of reflections	45431	596	3287
<I/σ(I)>	10.8	34.83	1.94
Completeness [%]	99.9	96.4	99.8
Redundancy	15.325	12.107	15.412
CC(1/2)	0.991	0.999	0.631

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