29IV

Crystal structure of Borrelia burgdorferi nicotinamidase BBE22

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-10-10
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.976254
Spacegroup name	P 21 21 21
Unit cell lengths	36.343, 45.210, 115.212
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.120 - 3.200
R-factor	0.20737
Rwork	0.204
R-free	0.26287
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.567
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	115.210	3.420
High resolution limit [Å]	3.200	3.200
Rmerge	0.191	0.422
Number of reflections	3391	603
<I/σ(I)>	10.2	5.4
Completeness [%]	97.8
Redundancy	12.4
CC(1/2)	0.993	0.970

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	294	0.1 M Bis-Tris pH 5.5 25% PEG 3350