Experiment: 6VGA

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.74 mM [U-99% 13C; U-99% 15N] de novo protein RO2_1, 21.1 mM potassium phosphate monobasic, 28.9 mM sodium phosphate dibasic	90% H2O/10% D2O	0 M	7.0	1 atm	300	Bruker AVANCE 800
2	2D 1H-13C HSQC	0.74 mM [U-99% 13C; U-99% 15N] de novo protein RO2_1, 21.1 mM potassium phosphate monobasic, 28.9 mM sodium phosphate dibasic	90% H2O/10% D2O	0 M	7.0	1 atm	300	Bruker AVANCE 800
3	3D CBCA(CO)NH	0.74 mM [U-99% 13C; U-99% 15N] de novo protein RO2_1, 21.1 mM potassium phosphate monobasic, 28.9 mM sodium phosphate dibasic	90% H2O/10% D2O	0 M	7.0	1 atm	300	Bruker DRX 500
4	3D HNCACB	0.74 mM [U-99% 13C; U-99% 15N] de novo protein RO2_1, 21.1 mM potassium phosphate monobasic, 28.9 mM sodium phosphate dibasic	90% H2O/10% D2O	0 M	7.0	1 atm	300	Bruker DRX 500
5	3D HCCH-TOCSY	0.74 mM [U-99% 13C; U-99% 15N] de novo protein RO2_1, 21.1 mM potassium phosphate monobasic, 28.9 mM sodium phosphate dibasic	90% H2O/10% D2O	0 M	7.0	1 atm	300	Bruker AVANCE 800
6	3D 1H-13C NOESY	0.74 mM [U-99% 13C; U-99% 15N] de novo protein RO2_1, 21.1 mM potassium phosphate monobasic, 28.9 mM sodium phosphate dibasic	90% H2O/10% D2O	0 M	7.0	1 atm	300	Bruker AVANCE 800
7	3D 1H-13C NOESY	0.74 mM [U-99% 13C; U-99% 15N] de novo protein RO2_1, 21.1 mM potassium phosphate monobasic, 28.9 mM sodium phosphate dibasic	90% H2O/10% D2O	0 M	7.0	1 atm	300	Bruker AVANCE 800

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	800
2	Bruker	DRX	500

NMR Refinement
Method	Details	Software
simulated annealing		CNS

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	20
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TopSpin	4.0.6	Bruker Biospin
2	processing	NMRPipe	9.8	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3	chemical shift assignment	CcpNmr Analysis	2.4.2	CCPN
4	structure calculation	ARIA	2.3.2	Linge, O'Donoghue and Nilges
5	refinement	CNS	1.21	Brunger, Adams, Clore, Gros, Nilges and Read
6	peak picking	CcpNmr Analysis		CCPN

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), 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 R01GM157729.