4RH6

2.9 Angstrom Crystal Structure of Putative Exotoxin 3 from Staphylococcus aureus.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2014-07-21
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	P 21 21 21
Unit cell lengths	42.427, 90.623, 159.711
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.960 - 2.900
R-factor	0.23143
Rwork	0.226
R-free	0.28252
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2rdh
RMSD bond length	0.008
RMSD bond angle	1.538
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.950
High resolution limit [Å]	2.900	2.900
Rmerge	0.121	0.500
Number of reflections	13668
<I/σ(I)>	10.4	2.7
Completeness [%]	95.4	100
Redundancy	4.2	4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	295	Protein: 8.0 mg/ml, 0.5 M Sodium chloride, 0.01 M Tris-HCL buffer pH(8.3); Screen: PEGs (C10), 0.1M MES (pH 6.5), 25% (w/v) PEG 8000., VAPOR DIFFUSION, SITTING DROP, temperature 295K