Experiment: 5YNR

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	20 mM sodium phosphate, 50 mM sodium chloride, 0.1 % sodium azide	95% H2O/5% D2O	50 mM	6.5	1 atm	298	Varian INOVA 600
2	2D 1H-13C HSQC aliphatic	20 mM sodium phosphate, 50 mM sodium chloride, 0.1 % sodium azide	95% H2O/5% D2O	50 mM	6.5	1 atm	298	Varian INOVA 600
3	2D 1H-13C HSQC aromatic	20 mM sodium phosphate, 50 mM sodium chloride, 0.1 % sodium azide	95% H2O/5% D2O	50 mM	6.5	1 atm	298	Varian INOVA 600
4	2D CBHD	20 mM sodium phosphate, 50 mM sodium chloride, 0.1 % sodium azide	100% D2O	50 mM	6.5	1 atm	298	Bruker AVANCE 800
5	2D CBHE	20 mM sodium phosphate, 50 mM sodium chloride, 0.1 % sodium azide	100% D2O	50 mM	6.5	1 atm	298	Bruker AVANCE 800
16	3D HNCACB	20 mM sodium phosphate, 50 mM sodium chloride, 0.1 % sodium azide	95% H2O/5% D2O	50 mM	6.5	1 atm	298	Bruker AVANCE 800
15	3D CBCA(CO)NH	20 mM sodium phosphate, 50 mM sodium chloride, 0.1 % sodium azide	95% H2O/5% D2O	50 mM	6.5	1 atm	298	Bruker AVANCE 800
14	3D HNCO	20 mM sodium phosphate, 50 mM sodium chloride, 0.1 % sodium azide	95% H2O/5% D2O	50 mM	6.5	1 atm	298	Bruker AVANCE 800
13	3D HN(CA)CO	20 mM sodium phosphate, 50 mM sodium chloride, 0.1 % sodium azide	95% H2O/5% D2O	50 mM	6.5	1 atm	298	Bruker AVANCE 800
12	3D HNCA	20 mM sodium phosphate, 50 mM sodium chloride, 0.1 % sodium azide	95% H2O/5% D2O	50 mM	6.5	1 atm	298	Bruker AVANCE 800
11	3D HCCcoNH	20 mM sodium phosphate, 50 mM sodium chloride, 0.1 % sodium azide	95% H2O/5% D2O	50 mM	6.5	1 atm	298	Bruker AVANCE 800
10	3D CCcoNH	20 mM sodium phosphate, 50 mM sodium chloride, 0.1 % sodium azide	95% H2O/5% D2O	50 mM	6.5	1 atm	298	Bruker AVANCE 800
9	3D HCCH-TOCSY	20 mM sodium phosphate, 50 mM sodium chloride, 0.1 % sodium azide	95% H2O/5% D2O	50 mM	6.5	1 atm	298	Bruker AVANCE 800
8	3D 1H-15N NOESY	20 mM sodium phosphate, 50 mM sodium chloride, 0.1 % sodium azide	95% H2O/5% D2O	50 mM	6.5	1 atm	298	Bruker AVANCE 800
7	3D 1H-13C NOESY aliphatic	20 mM sodium phosphate, 50 mM sodium chloride, 0.1 % sodium azide	100% D2O	50 mM	6.5	1 atm	298	Bruker AVANCE 800
6	3D 1H-13C NOESY aromatic	20 mM sodium phosphate, 50 mM sodium chloride, 0.1 % sodium azide	100% D2O	50 mM	6.5	1 atm	298	Bruker AVANCE 800

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600
2	Bruker	AVANCE	800

NMR Refinement
Method	Details	Software
molecular dynamics		CNS

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	200
Conformers Submitted Total Number	10
Representative Model	1 (target function)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CNS		BRUNGER, ADAMS, CLORE, GROS, NILGES AND READ
2	structure solution	CYANA
3	structure solution	CARA

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.