9RY8

Crystal structure of PfaB from Shewanella baltica strain 6-42

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	291
Detector technology	PIXEL
Collection date	2019-02-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97929
Spacegroup name	P 41 21 2
Unit cell lengths	81.870, 81.870, 210.983
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	64.680 - 2.900
R-factor	0.2336
Rwork	0.229
R-free	0.31880
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.930
Data reduction software	XDS (20250119)
Data scaling software	Aimless (0.1.26)
Phasing software	PHASER (2.8)
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	64.680	3.080
High resolution limit [Å]	2.900	2.901
Rmerge	0.100	0.537
Rmeas	0.078
Number of reflections	16672	2613
<I/σ(I)>	24.4	7.5
Completeness [%]	100.0	100
Redundancy	1.8	1.9
CC(1/2)	0.999	0.991

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	0.1 M HEPES pH 7.5, 10 % (w/v) PEG 8,000, 8 % (v/v) ethylene glycol (EG)