8GEX

Crystal structure of the ferric enterobactin transporter (XusB) from Bacteroides thetaiotaomicron

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2022-07-31
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9786
Spacegroup name	P 31 2 1
Unit cell lengths	174.193, 174.193, 294.280
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.900 - 2.550
R-factor	0.225
Rwork	0.224
R-free	0.24700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.488
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.900	2.590
High resolution limit [Å]	2.550	2.550
Number of reflections	167888	8360
<I/σ(I)>	15.38	2.02
Completeness [%]	99.8
Redundancy	3.8
CC(1/2)	0.997	0.841

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	2 M ammonium sulfate, 0.1 M sodium cacodylate (pH 6.5), and 0.2 M sodium chloride, and 0.1 M Sodium citrate tribasic dihydrate