6TF3

Crystal structure of the ADP-binding domain of the NAD+ riboswitch with Cordycepin 5-triphosphate (3-dATP)

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	57.530, 58.150, 191.140
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.090 - 2.660
R-factor	0.2134
Rwork	0.212
R-free	0.24140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6tf0
RMSD bond length	0.006
RMSD bond angle	1.050
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]	55.090	2.710
High resolution limit [Å]	2.660	2.660
Rmerge	0.071	1.500
Rpim	0.031	0.860
Number of reflections	9451	463
<I/σ(I)>	14.9	1
Completeness [%]	98.3
Redundancy	6.32
CC(1/2)	0.999	0.490

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		280	0.2 M Potassium Chloride, 0.1 M Mg Acetate, 0.05 M Sodium Cacodylate pH 6.2, 10% w/v Polyethylene Glycol 3350