7D7Y

Crystal Structure of the Domain1 of NAD+ Riboswitch with adenosine triphosphate (ATP)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-01-13
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97930
Spacegroup name	I 2 2 2
Unit cell lengths	56.528, 57.703, 196.758
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.264 - 2.800
R-factor	0.2211
Rwork	0.220
R-free	0.24000
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]	50.000	50.000	2.490
High resolution limit [Å]	2.400	5.170	2.400
Rmerge	0.127	0.075	1.327
Rmeas	0.132	0.078	1.397
Rpim	0.037	0.022	0.423
Total number of observations	148513
Number of reflections	12319	1421	924
<I/σ(I)>	3.2
Completeness [%]	93.5	99.9	72
Redundancy	12.1	12.3	9.7
CC(1/2)		0.996	0.782

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