4WVJ

Crystal structure of the Type-I signal peptidase from Staphylococcus aureus (SpsB) in complex with an inhibitor peptide (pep3).

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	64.110, 80.101, 119.648
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.750 - 1.950
R-factor	0.197
Rwork	0.195
R-free	0.22860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4wvg
RMSD bond length	0.007
RMSD bond angle	1.166
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.750	19.750	2.000
High resolution limit [Å]	1.950	8.940	1.950
Rmerge	0.237	0.047	1.952
Rpim	0.071	0.015	0.583
Total number of observations	551863	5053	39046
Number of reflections	45665
<I/σ(I)>	10.3	36.7	1.5
Completeness [%]	99.9	91.4	100
Redundancy	12.1	10.1	12.2
CC(1/2)	0.996	0.999	0.482

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