4WVI

Crystal structure of the Type-I signal peptidase from Staphylococcus aureus (SpsB) in complex with a substrate peptide (pep2).

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2014-04-01
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	63.989, 80.232, 119.879
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.780 - 1.900
R-factor	0.1895
Rwork	0.188
R-free	0.21940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4wvg
RMSD bond length	0.008
RMSD bond angle	1.215
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0071)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.780	19.780	1.940
High resolution limit [Å]	1.900	8.910	1.900
Rmerge	0.190	0.042	2.077
Rpim	0.064	0.015	0.698
Total number of observations	466776	4058	31178
Number of reflections	49376
<I/σ(I)>	11.1	37.2	1.5
Completeness [%]	99.9	91	100
Redundancy	9.5	8.1	9.5
CC(1/2)	0.997	0.999	0.514

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE		290	12 % PEG 8000, 20 % ethylene glycol, 100 mM sodium acetate pH 5.3 - 5.5