8HBA

Crystal structure of NAD-II riboswitch (single strand) 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	2021-09-20
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9785
Spacegroup name	P 21 21 21
Unit cell lengths	37.756, 68.640, 114.009
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.610 - 2.640
R-factor	0.2339
Rwork	0.229
R-free	0.27456
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8hb1
RMSD bond length	0.010
RMSD bond angle	1.749
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.5)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.610	2.740
High resolution limit [Å]	2.640	2.640
Rmerge	0.052	0.897
Rpim	0.016	0.292
Number of reflections	9135	847
<I/σ(I)>	23.3	2
Completeness [%]	99.2	94.3
Redundancy	11.99
CC(1/2)	0.919	0.919

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.012 M Sodium chloride, 0.08 M Potassium chloride 0.04 M Sodium cacodylate trihydrate pH 5.5 45% v/v (+/-)-2-Methyl-2,4-pentanediol 0.02 M Hexammine cobalt(III) chloride