7D7Z

Crystal Structure of the Domain1 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)	1.23980
Spacegroup name	I 2 2 2
Unit cell lengths	55.804, 57.318, 196.564
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.600
Rwork	0.213
R-free	0.24400
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 (v1.14)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.690
High resolution limit [Å]	2.590	5.590	2.600
Rmerge	0.140	0.103	1.462
Rmeas	0.146	0.107	1.519
Rpim	0.040	0.031	0.407
Number of reflections	18682	1084	985
<I/σ(I)>	3.2
Completeness [%]	99.7	98.6	100
Redundancy	13	12	13.7
CC(1/2)		0.996	0.807

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	0.1 M MES pH 6.5, 1.6 M MgSO4