7S56

Sortase A from Streptococcus agalactiae, residues 79-247

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	2021-04-14
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.977410
Spacegroup name	P 21 21 21
Unit cell lengths	44.134, 54.635, 60.246
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.470 - 1.400
R-factor	0.1864
Rwork	0.185
R-free	0.20660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3rcc
RMSD bond length	0.010
RMSD bond angle	1.102
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.470	1.500
High resolution limit [Å]	1.400	1.420
Rmeas	0.060	0.727
Number of reflections	29340	4598
<I/σ(I)>	29.08	3.78
Completeness [%]	99.6
Redundancy	12
CC(1/2)	0.999	0.953

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.1	298	20% (v/v) 2-Propanol, 0.1 M MES monohydrate pH 6.1, 20% (w/v) PEG monomethyl ether 2000