5MQX

NMR solution structure of macro domain from Venezuelan equine encephalitis virus(VEEV) in complex with ADP-ribose

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.18 mM [U-99% 15N] VEEV macro domain, 0.2 mM ADENOSINE-5-DIPHOSPHORIBOSE	90% H2O/10% D2O	20 mM	7.0	1 atm	298	Bruker AVANCE III 700
2	3D 1H-15N NOESY	0.18 mM [U-99% 15N] VEEV macro domain, 0.2 mM ADENOSINE-5-DIPHOSPHORIBOSE	90% H2O/10% D2O	20 mM	7.0	1 atm	298	Bruker AVANCE III 700
3	3D CBCA(CO)NH	0.21 mM [U-99% 13C; U-99% 15N] VEEV macro domain, 0.26 mM ADENOSINE-5-DIPHOSPHORIBOSE	90% H2O/10% D2O	20 mM	7.0	1 atm	298	Bruker AVANCE III 700
4	3D HNCACB	0.21 mM [U-99% 13C; U-99% 15N] VEEV macro domain, 0.26 mM ADENOSINE-5-DIPHOSPHORIBOSE	90% H2O/10% D2O	20 mM	7.0	1 atm	298	Bruker AVANCE III 700
5	3D HNCO	0.21 mM [U-99% 13C; U-99% 15N] VEEV macro domain, 0.26 mM ADENOSINE-5-DIPHOSPHORIBOSE	90% H2O/10% D2O	20 mM	7.0	1 atm	298	Bruker AVANCE III 700
6	3D HN(CA)CO	0.21 mM [U-99% 13C; U-99% 15N] VEEV macro domain, 0.26 mM ADENOSINE-5-DIPHOSPHORIBOSE	90% H2O/10% D2O	20 mM	7.0	1 atm	298	Bruker AVANCE III 700
7	3D HNCA	0.21 mM [U-99% 13C; U-99% 15N] VEEV macro domain, 0.26 mM ADENOSINE-5-DIPHOSPHORIBOSE	90% H2O/10% D2O	20 mM	7.0	1 atm	298	Bruker AVANCE III 700
8	3D HN(CO)CA	0.21 mM [U-99% 13C; U-99% 15N] VEEV macro domain, 0.26 mM ADENOSINE-5-DIPHOSPHORIBOSE	90% H2O/10% D2O	20 mM	7.0	1 atm	298	Bruker AVANCE III 700
9	3D HNHA	0.18 mM [U-99% 15N] VEEV macro domain, 0.2 mM ADENOSINE-5-DIPHOSPHORIBOSE	90% H2O/10% D2O	20 mM	7.0	1 atm	298	Bruker AVANCE III 700
10	3D HCCH-TOCSY	0.21 mM [U-99% 13C; U-99% 15N] VEEV macro domain, 0.26 mM ADENOSINE-5-DIPHOSPHORIBOSE	90% H2O/10% D2O	20 mM	7.0	1 atm	298	Bruker AVANCE III 700
11	2D 1H-13C HSQC	0.21 mM [U-99% 13C; U-99% 15N] VEEV macro domain, 0.26 mM ADENOSINE-5-DIPHOSPHORIBOSE	90% H2O/10% D2O	20 mM	7.0	1 atm	298	Bruker AVANCE III 700
12	3D 1H-13C NOESY aliphatic	0.21 mM [U-99% 13C; U-99% 15N] VEEV macro domain, 0.26 mM ADENOSINE-5-DIPHOSPHORIBOSE	90% H2O/10% D2O	20 mM	7.0	1 atm	298	Bruker AVANCE III 700
13	3D 1H-13C NOESY aromatic	0.21 mM [U-99% 13C; U-99% 15N] VEEV macro domain, 0.26 mM ADENOSINE-5-DIPHOSPHORIBOSE	90% H2O/10% D2O	20 mM	7.0	1 atm	298	Bruker AVANCE III 700
14	2D 13C filtered/edited NOESY	0.21 mM [U-99% 13C; U-99% 15N] VEEV macro domain, 0.26 mM ADENOSINE-5-DIPHOSPHORIBOSE	90% H2O/10% D2O	20 mM	7.0	1 atm	298	Bruker AVANCE III 700

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE III	700

NMR Refinement
Method	Details	Software
molecular dynamics		Amber

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	112
Conformers Submitted Total Number	21
Representative Model	1 (minimized average structure)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TopSpin	3.2	Bruker Biospin
2	processing	TopSpin	3.2	Bruker Biospin
3	chemical shift assignment	CARA	1.5.5	Keller and Wuthrich
4	structure calculation	DYANA		Guntert, Braun and Wuthrich
5	refinement	Amber		Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM133198.