3TND

Crystal structure of Shigella flexneri VapBC toxin-antitoxin complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-04-15
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.94645
Spacegroup name	P 61 2 2
Unit cell lengths	91.403, 91.403, 549.090
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.615 - 2.700
R-factor	0.1849
Rwork	0.182
R-free	0.23750
Structure solution method	SAD
RMSD bond length	0.005
RMSD bond angle	0.838
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SOLVE
Refinement software	PHENIX ((phenix.refine: 1.7.1_743))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	5.800	2.660
High resolution limit [Å]	2.600	5.190	2.600
Number of reflections	43720
Completeness [%]	99.7	100	97.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	292	0.1M Bis-tris, 1M ammonium sulphate, 0.5% (v/v) PEG 3350, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 292K
1	VAPOR DIFFUSION, SITTING DROP	5.5	292	0.1M Bis-tris, 1M ammonium sulphate, 0.5% (v/v) PEG 3350, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 292K