Experiment: 6FIP

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D HNCACB	1 mM [U-99% 13C; U-99% 15N] PaTonB96	90% H2O/10% D2O	20 mM	6	1 atm	298	Varian INOVA 800
2	3D CBCA(CO)NH	1 mM [U-99% 13C; U-99% 15N] PaTonB96	90% H2O/10% D2O	20 mM	6	1 atm	298	Varian INOVA 800
3	3D HNCO	1 mM [U-99% 13C; U-99% 15N] PaTonB96	90% H2O/10% D2O	20 mM	6	1 atm	298	Varian INOVA 800
4	3D HN(CA)CO	1 mM [U-99% 13C; U-99% 15N] PaTonB96	90% H2O/10% D2O	20 mM	6	1 atm	298	Varian INOVA 800
5	2D 1H-15N HSQC	1 mM [U-99% 13C; U-99% 15N] PaTonB96	90% H2O/10% D2O	20 mM	6	1 atm	298	Varian INOVA 800
6	2D 1H-13C HSQC	1 mM [U-99% 13C; U-99% 15N] PaTonB96	90% H2O/10% D2O	20 mM	6	1 atm	298	Varian INOVA 800
10	3D HNCA	1 mM [U-99% 13C; U-99% 15N] PaTonB96	90% H2O/10% D2O	20 mM	6	1 atm	298	Varian INOVA 800
9	3D HN(CO)CA	1 mM [U-99% 13C; U-99% 15N] PaTonB96	90% H2O/10% D2O	20 mM	6	1 atm	298	Varian INOVA 800
8	3D HCCH-COSY	1 mM [U-99% 13C; U-99% 15N] PaTonB96	90% H2O/10% D2O	20 mM	6	1 atm	298	Varian INOVA 800
7	2D 1H-13C HSQC ct	1 mM [U-99% 13C; U-99% 15N] PaTonB96	90% H2O/10% D2O	20 mM	6	1 atm	298	Varian INOVA 800
12	3D HBHA(CO)NH	1 mM [U-99% 13C; U-99% 15N] PaTonB96	90% H2O/10% D2O	20 mM	6	1 atm	298	Varian INOVA 800
14	3D H(CCO)NH	1 mM [U-99% 13C; U-99% 15N] PaTonB96	90% H2O/10% D2O	20 mM	6	1 atm	298	Varian INOVA 800
13	3D (H)CCCO)NH	1 mM [U-99% 13C; U-99% 15N] PaTonB96	90% H2O/10% D2O	20 mM	6	1 atm	298	Varian INOVA 800
11	3D 1H-15N TOCSY	1 mM [U-99% 13C; U-99% 15N] PaTonB96	90% H2O/10% D2O	20 mM	6	1 atm	298	Varian INOVA 800
15	3D 1H-15N NOESY	1 mM [U-99% 13C; U-99% 15N] PaTonB96	90% H2O/10% D2O	20 mM	6	1 atm	298	Varian INOVA 800
16	3D 1H-13C NOESY	1 mM [U-99% 13C; U-99% 15N] PaTonB96	90% H2O/10% D2O	20 mM	6	1 atm	298	Varian INOVA 800
19	2D 1H-13C HSQC aromatic	1 mM [U-99% 13C; U-99% 15N] PaTonB96	90% H2O/10% D2O	20 mM	6	1 atm	298	Varian INOVA 800
18	(HB)CB(CGCD)HD	1 mM [U-99% 13C; U-99% 15N] PaTonB96	90% H2O/10% D2O	20 mM	6	1 atm	298	Varian INOVA 800
17	(HB)CB(CGCDCE)HE	1 mM [U-99% 13C; U-99% 15N] PaTonB96	90% H2O/10% D2O	20 mM	6	1 atm	298	Varian INOVA 800

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	800

NMR Refinement
Method	Details	Software
simulated annealing		Amber

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	Amber	14	Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman
2	structure calculation	CYANA	3.0	Guntert, Mumenthaler and Wuthrich
3	chemical shift assignment	CcpNmr Analysis	2.4.1	CCPN
4	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax

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 R01GM133198.