4K1P

Structure of the NheA component of the Nhe toxin from Bacillus cereus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	CCD
Collection date	2010-04-26
Detector	ADSC
Spacegroup name	C 1 2 1
Unit cell lengths	309.008, 58.242, 172.999
Unit cell angles	90.00, 110.61, 90.00

Refinement procedure

Resolution	49.900 - 2.050
R-factor	0.21428
Rwork	0.212
R-free	0.26164
Structure solution method	MAD
RMSD bond length	0.006
RMSD bond angle	0.876
Data reduction software	xia2
Data scaling software	SCALEPACK
Phasing software	SHELXS
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	161.920	2.160
High resolution limit [Å]	2.050	2.050
Number of reflections	179016
Completeness [%]	98.9	99.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	290	PEG 3350 (22% w/v), 0.2 M ammonium sulphate, 0.1 M bis-Tris, pH 7.0, vapor diffusion, sitting drop, temperature 290K
1	VAPOR DIFFUSION, SITTING DROP	7	290	PEG 3350 (22% w/v), 0.2 M ammonium sulphate, 0.1 M bis-Tris, pH 7.0, vapor diffusion, sitting drop, temperature 290K