6TF1

Crystal structure of the ADP-binding domain of the NAD+ riboswitch with Adenosine diphosphate (ADP)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-10-20
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9186
Spacegroup name	I 2 2 2
Unit cell lengths	57.585, 59.014, 190.587
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.370 - 2.400
R-factor	0.2172
Rwork	0.216
R-free	0.24470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6tf0
RMSD bond length	0.008
RMSD bond angle	1.609
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]	56.370	2.270
High resolution limit [Å]	2.230	2.230
Rmerge	0.087	1.500
Rpim	0.042	1.000
Number of reflections	16012	787
<I/σ(I)>	9.5	0.2
Completeness [%]	98.6	96.4
Redundancy	5.3
CC(1/2)	0.970	0.780

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	280	0.2 M Potassium Chloride, 0.1 M Mg Acetate, 0.05 M Sodium Cacodylate pH 7.0, 10% w/v Polyethylene Glycol 3350