7S4O

Structure of C208A Sortase A from Streptococcus pyogenes bound to LPATS peptide

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	2021-05-21
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.977410
Spacegroup name	P 1 21 1
Unit cell lengths	38.489, 59.098, 64.574
Unit cell angles	90.00, 101.69, 90.00

Refinement procedure

Resolution	43.177 - 1.396
R-factor	0.1705
Rwork	0.169
R-free	0.19380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3fn5
RMSD bond length	0.006
RMSD bond angle	0.872
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHENIX
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.180	10.000	1.420
High resolution limit [Å]	1.396	7.640	1.400
Rmerge	0.091	0.088	0.413
Rmeas	0.098	0.096	0.459
Rpim	0.038	0.038	0.196
Number of reflections	55913	367	2272
<I/σ(I)>	11.1
Completeness [%]	99.0	99.7	80.8
Redundancy	6.5	6.3	5
CC(1/2)	0.995	0.973	0.906

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	298	30% (w/v) PEG 8000, 0.1 M sodium acetate, 0.1 M Tris pH 6