9BUL

The structure of NiaR from Thermotoga maritima bound to nicotinic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-02-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 32 2 1
Unit cell lengths	83.243, 83.243, 66.838
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	35.330 - 2.100
R-factor	0.227
Rwork	0.225
R-free	0.26810
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.735
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.330	2.175
High resolution limit [Å]	2.100	2.100
Rpim	0.014	0.677
Number of reflections	15968	1590
<I/σ(I)>	32.28	0.67
Completeness [%]	99.9	99.81
Redundancy	10	10.2
CC(1/2)	0.999	0.639

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	0.2 M L-Proline, 0.1 M HEPES pH 7.5, 10% (w/v) PEG 3350, 1 mM nicotinic acid