9N8I

Pfs230 domain 1 bound by RUPA-39 Fab

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-05-17
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.03320
Spacegroup name	P 1 21 1
Unit cell lengths	62.950, 76.110, 88.640
Unit cell angles	90.00, 96.34, 90.00

Refinement procedure

Resolution	48.540 - 1.850
R-factor	0.1896
Rwork	0.188
R-free	0.23320
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.092
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.540	1.890
High resolution limit [Å]	1.850	1.850
Rpim	0.071	0.847
Number of reflections	70596	4309
<I/σ(I)>	7.8	1.5
Completeness [%]	99.4
Redundancy	7.4
CC(1/2)	0.995

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		297	200 mM Calcium acetate, 20% PEG 3350, 15% Ethylene glycol