6TF0

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

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)	0.9195
Spacegroup name	I 2 2 2
Unit cell lengths	57.272, 59.230, 191.085
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.110 - 2.100
R-factor	0.2118
Rwork	0.210
R-free	0.25770
Structure solution method	SAD
RMSD bond length	0.009
RMSD bond angle	1.652
Data reduction software	xia2
Data scaling software	xia2
Phasing software	AutoSol
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	32.110	2.140
High resolution limit [Å]	2.100	2.100
Rmerge	0.038	1.440
Rpim	0.016	0.590
Number of reflections	36174	939
<I/σ(I)>	18.1	1.2
Completeness [%]	98.8
Redundancy	6.6
CC(1/2)	0.800	0.800

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.6	280	0.2 M Potassium Chloride, 0.1 M Mg Acetate, 0.05 M Sodium Cacodylate pH 6.6, 10% w/v Polyethylene Glycol 3350 (30% PEG200)