8OFH

Streptococcus pneumoniae CdaA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-12-14
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97626
Spacegroup name	P 1 21 1
Unit cell lengths	62.730, 102.400, 89.790
Unit cell angles	90.00, 98.33, 90.00

Refinement procedure

Resolution	48.280 - 1.640
R-factor	0.193
Rwork	0.192
R-free	0.22320
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.902
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.700
High resolution limit [Å]	1.640	17.000	1.640
Rmerge	0.056	0.024	1.850
Rmeas	0.060	0.026	2.074
Number of reflections	130851	124	9553
<I/σ(I)>	15.74
Completeness [%]	95.4
Redundancy	6.5
CC(1/2)	1.000	0.999	0.396

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	15% (v/v) PEG3350 0.2 M KSCN, 0.1M Bis-Tris propane pH 7.5