8GXC

Crystal structure of NAD+ -II riboswitch in complex 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	2021-07-13
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.102
Spacegroup name	P 21 21 21
Unit cell lengths	57.588, 122.677, 154.378
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.530 - 2.500
R-factor	0.2264
Rwork	0.224
R-free	0.26890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8gxb
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]	50.000	50.000	2.590
High resolution limit [Å]	2.500	5.380	2.500
Rmerge	0.242	0.177	1.069
Rmeas	0.253	0.185	1.116
Rpim	0.071	0.054	0.313
Total number of observations	505554
Number of reflections	38926	4156	3780
<I/σ(I)>	2.5
Completeness [%]	100.0	100	99.9
Redundancy	13	12.3	12.2
CC(1/2)		0.981	0.839

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