9QPN

BtuJ1 (BT_1491) bound to dicyanocobinamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-06-26
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.969
Spacegroup name	P 2 21 21
Unit cell lengths	40.380, 51.570, 115.440
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.720 - 1.470
R-factor	0.1817
Rwork	0.181
R-free	0.19170
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.280
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.21.1_5286)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	57.720	1.500
High resolution limit [Å]	1.400	1.400
Number of reflections	41881	2930
<I/σ(I)>	17.2
Completeness [%]	100.0
Redundancy	13
CC(1/2)	1.000	0.520

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Index D4 0.1 M citric acid, pH 3.5 25% PEG3350