3K55

Structure of beta hairpin deletion mutant of beta toxin from Staphylococcus aureus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 14-BM-C
Synchrotron site	APS
Beamline	14-BM-C
Temperature [K]	100
Detector technology	CCD
Collection date	2007-10-12
Detector	ADSC QUANTUM 315
Wavelength(s)	0.90020
Spacegroup name	P 1 21 1
Unit cell lengths	151.377, 134.473, 156.990
Unit cell angles	90.00, 116.89, 90.00

Refinement procedure

Resolution	31.313 - 3.350
R-factor	0.2429
Rwork	0.241
R-free	0.28130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Structure of wild-type beta toxin
RMSD bond length	0.012
RMSD bond angle	1.249
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.000	3.430
High resolution limit [Å]	3.350	3.350
Number of reflections	77169
<I/σ(I)>	11.2	1.94
Completeness [%]	96.5	72.8
Redundancy	2.6	1.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	29% PEG 3350, 0.1 M tris, 0.2 M lithium sulfate, 10 mM betaine hydrochloride, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 291K