8GXB

Crystal structure of NAD+ -II riboswitch in complex with NAD+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-01-04
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.978
Spacegroup name	P 21 21 21
Unit cell lengths	57.460, 122.611, 154.649
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.730 - 2.150
R-factor	0.2215
Rwork	0.219
R-free	0.26850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6las
RMSD bond length	0.008
RMSD bond angle	1.242
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.230
High resolution limit [Å]	2.150	4.630	2.150
Rmerge	0.989	0.079	1.076
Total number of observations	734175
Number of reflections	57920	11558	8346
<I/σ(I)>	2.9
Completeness [%]	95.0	100	72.9
Redundancy	6.7	7	5.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	0.2M KCl, 0.01M MgCl2, 0.05M MES pH 5.6, 5% PEG8000