7T8Z

Structure of Class A sortase from Streptococcus pyogenes bound to lipid II mimetic, LPATA: Thr-out conformation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	80
Detector technology	PIXEL
Collection date	2021-10-14
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.977410
Spacegroup name	P 21 21 21
Unit cell lengths	34.324, 57.677, 71.457
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.881 - 1.900
R-factor	0.1862
Rwork	0.184
R-free	0.22850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3fn5
RMSD bond length	0.007
RMSD bond angle	1.338
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.881	2.020
High resolution limit [Å]	1.900	1.900
Rmeas	0.090	0.594
Number of reflections	21335	3401
<I/σ(I)>	0.09	3.49
Completeness [%]	98.7	97.4
Redundancy	6.98	6.53
CC(1/2)	0.999	0.850

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	298	0.15 M sodium acetate, 26% (w/v) PEG 8000, 0.1 M Tris pH 6