6TFH

Crystal structure of the ADP-binding domain of the NAD+ riboswitch with Nicotinamide adenine dinucleotide, reduced (NADH); soaking with Manganese(II) (Mn2+)

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	2019-09-28
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	1.8923
Spacegroup name	I 2 2 2
Unit cell lengths	56.935, 58.360, 193.968
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.490 - 2.950
R-factor	0.2234
Rwork	0.221
R-free	0.26630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6tf0
RMSD bond length	0.011
RMSD bond angle	1.950
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.500	3.000
High resolution limit [Å]	2.950	2.950
Rmerge	0.122	2.700
Rpim	0.059	1.800
Number of reflections	12163	359
<I/σ(I)>	10.8	0.5
Completeness [%]	96.7
Redundancy	5.2
CC(1/2)	0.996	0.480

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.8	280	0.2 M Potassium Chloride, 0.1 M Mg Acetate, 0.05 M Sodium Cacodylate pH 6.8, 10% w/v Polyethylene Glycol 3350