8B6A

Crystal structure of BfrB protein from Bacteroides fragilis NCTC 9343

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-03-10
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.999
Spacegroup name	I 1 2 1
Unit cell lengths	92.465, 42.311, 110.392
Unit cell angles	90.00, 95.49, 90.00

Refinement procedure

Resolution	38.470 - 1.770
R-factor	0.2082
Rwork	0.205
R-free	0.25913
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ewm
RMSD bond length	0.007
RMSD bond angle	1.461
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.440	1.810
High resolution limit [Å]	1.770	1.770
Rmerge	0.176	1.458
Rpim	0.141	1.078
Number of reflections	40527	1756
<I/σ(I)>	4.2	0.5
Completeness [%]	96.9	75.4
Redundancy	3.9	2.5
CC(1/2)	0.983	0.346

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	1.6M ammonium sulphate, 100mM sodium acetate, pH 5.5