7T8Y

Structure of Class A sortase from Streptococcus pyogenes bound to lipid II mimetic, LPATA: Thr-in 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 PILATUS 6M
Wavelength(s)	0.97741
Spacegroup name	P 21 21 21
Unit cell lengths	34.302, 57.733, 72.251
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.103 - 1.800
R-factor	0.176
Rwork	0.174
R-free	0.20610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3fn5
RMSD bond length	0.006
RMSD bond angle	1.135
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]	45.103	1.910
High resolution limit [Å]	1.800	1.800
Number of reflections	25396	4137
<I/σ(I)>	15.55	2.47
Completeness [%]	98.9	94
Redundancy	5.87
CC(1/2)	0.999	0.840

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	298	0.15 M Na acetate, 26% PEG 8000, 0.1 M Tris pH 6