9FCT

BtuJ1 - Bacteroides thetaiotaomicron B12 scavenging protein

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-02-05
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.873
Spacegroup name	C 1 2 1
Unit cell lengths	148.891, 51.416, 108.757
Unit cell angles	90.00, 131.79, 90.00

Refinement procedure

Resolution	81.090 - 1.603
Rwork	0.189
R-free	0.21320
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	2.351
Data reduction software	autoPROC (1.1.7)
Data scaling software	STARANISO (2.3.94)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	81.090	1.700
High resolution limit [Å]	1.600	1.600
Rmerge	0.200
Rmeas	0.200
Rpim	0.100
Number of reflections	66258	66258
<I/σ(I)>	1.7
Completeness [%]	82.0
Redundancy	4.4
CC(1/2)	0.968	0.381

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	3.5	293	29% w/v PEG, 0.2M sodium citrate pH 3.5