8HB8

Crystal structure of NAD-II riboswitch (single strand) with NMN

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	2021-11-07
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9785
Spacegroup name	I 41 2 2
Unit cell lengths	121.362, 121.362, 109.055
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.260 - 2.300
R-factor	0.2284
Rwork	0.227
R-free	0.25310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8hb1
RMSD bond length	0.002
RMSD bond angle	0.638
Data reduction software	autoPROC
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.420
High resolution limit [Å]	2.300	2.300
Rmerge	0.082	3.400
Rpim	0.017	0.750
Number of reflections	17176	2642
<I/σ(I)>	26.6	1
Completeness [%]	93.2
Redundancy	13.3
CC(1/2)	1.000	0.642

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	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 Soaking with BaCl2