6TF2

Crystal structure of the ADP-binding domain of the NAD+ riboswitch with Adenosine 5-triphosphate (ATP)

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	57.410, 59.030, 190.980
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.980 - 2.550
R-factor	0.2085
Rwork	0.207
R-free	0.23850
Structure solution method	SAD
RMSD bond length	0.007
RMSD bond angle	1.383
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]	54.980	2.530
High resolution limit [Å]	2.490	2.490
Rmerge	0.054	1.500
Rpim	0.024	1.000
Number of reflections	20079	563
<I/σ(I)>	18.21	0.7
Completeness [%]	98.7	99.1
Redundancy	6.27
CC(1/2)	0.999	0.350

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 6.8, 10% w/v Polyethylene Glycol 3350