7SP2

Structure of PLS A-domain (residues 391-656; 513-518 deletion mutant) from Staphylococcus aureus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-11-30
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97625
Spacegroup name	P 21 3
Unit cell lengths	97.210, 97.210, 97.210
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.190 - 2.750
R-factor	0.2025
Rwork	0.201
R-free	0.24210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7sjk
RMSD bond length	0.014
RMSD bond angle	1.944
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.190	2.800
High resolution limit [Å]	2.750	2.750
Rpim	0.056	0.614
Number of reflections	8201	393
<I/σ(I)>	10	1.4
Completeness [%]	100.0	100
Redundancy	23.4	24.6
CC(1/2)	0.997	0.625

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	25% w/v PEG3350, 0.1 M HEPES, pH 7.5, 0.2 M lithium sulfate