6TFG

Crystal structure of the ADP-binding domain of the NAD+ riboswitch with Adenosine 3-phosphate 5-phosphosulfate (APPS)

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, 59.030, 191.030
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.760 - 2.450
R-factor	0.1946
Rwork	0.193
R-free	0.22530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6tf0
RMSD bond length	0.004
RMSD bond angle	0.930
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]	47.760	2.490
High resolution limit [Å]	2.450	2.450
Rmerge	0.038	1.900
Rpim	0.017	0.820
Number of reflections	12229	623
<I/σ(I)>	21.7	1
Completeness [%]	98.6	99.84
Redundancy	6.3
CC(1/2)	0.999	0.530

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