7D82

Crystal Structure of the Domain2 of NAD+ Riboswitch with nicotinamide adenine dinucleotide (NAD+), soaked in Mn2+

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	2020-05-12
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.2398
Spacegroup name	P 32 2 1
Unit cell lengths	75.916, 75.916, 50.289
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	27.516 - 2.489
R-factor	0.2238
Rwork	0.221
R-free	0.27130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7d7v
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.540
High resolution limit [Å]	2.489	6.760	2.500
Rmerge	0.204	0.082	1.869
Rmeas	0.210	0.084	1.930
Rpim	0.047	0.019	0.474
Number of reflections	11307	344	304
<I/σ(I)>	2.3
Completeness [%]	99.5	99.7	96.8
Redundancy	19.2	18.6	16.2
CC(1/2)		0.998	0.773

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	0.2 M NaCl, 0.1 M CHES pH 9.5, 50% PEG400