4PX8

Structure of P. vulgaris HigB toxin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2012-06-16
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	57.267, 31.297, 50.899
Unit cell angles	90.00, 112.18, 90.00

Refinement procedure

Resolution	15.710 - 1.250
R-factor	0.1579
Rwork	0.155
R-free	0.18930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4mct
RMSD bond length	0.013
RMSD bond angle	1.487
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.3.0)
Refinement software	PHENIX (1.8.3_1479)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	15.710	15.710	1.300
High resolution limit [Å]	1.250	13.000	1.250
Rmerge	0.050	0.022	0.585
Number of reflections	23296	11	2593
<I/σ(I)>	19.3	42.41	3.25
Completeness [%]	99.7	39.3	100
Redundancy	7.2	5.45	6.97

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	293.15	40% (w/v) polyethylene glycol monomethyl ether 2,000 and 0.15 M KBr, pH 7.5, VAPOR DIFFUSION, temperature 293.15K