7BIZ

Structure of a B12 binding lipoprotein from Bacteroides thetaiotaomicron

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	2019-09-12
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.96864
Spacegroup name	P 31 2 1
Unit cell lengths	128.052, 128.052, 135.051
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	85.700 - 1.530
R-factor	0.1662
Rwork	0.165
R-free	0.19160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	In-house structure
RMSD bond length	0.009
RMSD bond angle	1.516
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (v1.18_3855)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	85.740	1.580
High resolution limit [Å]	1.530	1.530
Number of reflections	191916	19009
<I/σ(I)>	0.9
Completeness [%]	100.0
Redundancy	10.8
CC(1/2)	0.990	0.582

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	Molecular dimensions. Morpheus condition B1 (0.1M Halogens (NaF, NaBr and NaI) 0.1M imidazole, 0.1 MES monohydrate acid pH6.5 and 30% precipitant mix 1 (40% v/v PEG500 MME, 20%W/V PEG 20000))