9HQK

Bacteroides fragilis lipoprotein XusB bound to ferrichrome

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-04-15
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9686
Spacegroup name	P 1 21 1
Unit cell lengths	57.195, 155.972, 89.624
Unit cell angles	90.00, 95.56, 90.00

Refinement procedure

Resolution	58.710 - 3.320
R-factor	0.2509
Rwork	0.248
R-free	0.29620
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.630
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (v1.21)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	58.710	3.590
High resolution limit [Å]	3.320	3.320
Rmerge	0.290	0.812
Rpim	0.116	0.318
Number of reflections	23146	4780
<I/σ(I)>	5.3	2.4
Completeness [%]	100.0	100
Redundancy	7.1
CC(1/2)	0.981	0.862

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	0.02 M Magnesium chloride hexahydrate, 0.1 M HEPES 7.5, 22 % w/v Poly(acrylic acid sodium salt) 5100