7S53

Structure of Sortase A from Streptococcus pyogenes with the b7-b8 loop sequence from Listeria monocytogenes Sortase A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	80
Detector technology	PIXEL
Collection date	2020-12-12
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.00004
Spacegroup name	P 21 21 21
Unit cell lengths	34.294, 58.137, 73.269
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.542 - 1.600
R-factor	0.2648
Rwork	0.263
R-free	0.30060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3fn5
RMSD bond length	0.006
RMSD bond angle	0.925
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]	45.542	10.000	1.630
High resolution limit [Å]	1.600	8.000	1.600
Rmerge	0.106	0.043	0.508
Rmeas	0.111	0.045	0.536
Rpim	0.033	0.013	0.168
Number of reflections	20018	160	974
<I/σ(I)>	14.6
Completeness [%]	99.8	99.8	99.4
Redundancy	12.3	10.6	10
CC(1/2)	0.993	0.999	0.919

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	24% (w/v) PEG 8000, 0.2 M sodium acetate, 0.1 M Tris pH 6.5