7S54

Sortase A from Streptococcus agalactiae with the deltaN188 b7-b8 loop sequence from Staphylococcus aureus Sortase A

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	I 1 2 1
Unit cell lengths	71.297, 33.520, 115.599
Unit cell angles	90.00, 91.80, 90.00

Refinement procedure

Resolution	35.631 - 1.794
R-factor	0.1877
Rwork	0.184
R-free	0.24910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3rcc
RMSD bond length	0.007
RMSD bond angle	0.943
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]	35.631	10.000	1.830
High resolution limit [Å]	1.790	8.000	1.790
Rmerge	0.148	0.066	1.623
Rmeas	0.160	0.071	1.000
Rpim	0.062	0.027	0.712
Number of reflections	25832	237	1292
<I/σ(I)>	8.4
Completeness [%]	99.0	99	83.2
Redundancy	6.6	6.5	5.9
CC(1/2)	0.996	0.998	0.665

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	298	0.02 MES monohydrate pH 6, 12% (v/v) 2-Propanol, 24% (w/v) PEG monomethyl ether 2000