Experiment: 5N9Q

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.9 mM [U-13C; U-15N] RCD1, 20 mM sodium phosphate, 50 mM sodium chloride	90% H2O/10% D2O	0.11 M	6	ambient atm	298	Bruker AVANCE III 800
2	2D 1H-13C HSQC aliphatic	0.9 mM [U-13C; U-15N] RCD1, 20 mM sodium phosphate, 50 mM sodium chloride	90% H2O/10% D2O	0.11 M	6	ambient atm	298	Bruker AVANCE III 800
3	2D 1H-13C HSQC aromatic	0.9 mM [U-13C; U-15N] RCD1, 20 mM sodium phosphate, 50 mM sodium chloride	90% H2O/10% D2O	0.11 M	6	ambient atm	298	Bruker AVANCE III 800
4	3D 1H-15N NOESY	0.9 mM [U-13C; U-15N] RCD1, 20 mM sodium phosphate, 50 mM sodium chloride	90% H2O/10% D2O	0.11 M	6	ambient atm	298	Bruker AVANCE III 800
12	3D HNCACB	0.9 mM [U-13C; U-15N] RCD1, 20 mM sodium phosphate, 50 mM sodium chloride	90% H2O/10% D2O	0.11 M	6	ambient atm	298	Bruker AVANCE III 800
11	3D CBCA(CO)NH	0.9 mM [U-13C; U-15N] RCD1, 20 mM sodium phosphate, 50 mM sodium chloride	90% H2O/10% D2O	0.11 M	6	ambient atm	298	Bruker AVANCE III 800
10	3D HBHA(CO)NH	0.9 mM [U-13C; U-15N] RCD1, 20 mM sodium phosphate, 50 mM sodium chloride	90% H2O/10% D2O	0.11 M	6	ambient atm	298	Bruker AVANCE III 800
9	3D H(CCO)NH	0.9 mM [U-13C; U-15N] RCD1, 20 mM sodium phosphate, 50 mM sodium chloride	90% H2O/10% D2O	0.11 M	6	ambient atm	298	Bruker AVANCE III 800
8	3D C(CO)NH	0.9 mM [U-13C; U-15N] RCD1, 20 mM sodium phosphate, 50 mM sodium chloride	90% H2O/10% D2O	0.11 M	6	ambient atm	298	Bruker AVANCE III 800
7	3D hCCmHm	0.9 mM [U-13C; U-15N] RCD1, 20 mM sodium phosphate, 50 mM sodium chloride	90% H2O/10% D2O	0.11 M	6	ambient atm	298	Bruker AVANCE III 800
13	3D iHAcaNCO	0.9 mM [U-13C; U-15N] RCD1, 20 mM sodium phosphate, 50 mM sodium chloride	90% H2O/10% D2O	0.11 M	6	ambient atm	298	Bruker AVANCE III 800
15	3D HAcaCON	0.9 mM [U-13C; U-15N] RCD1, 20 mM sodium phosphate, 50 mM sodium chloride	90% H2O/10% D2O	0.11 M	6	ambient atm	298	Bruker AVANCE III 800
14	3D hacaCONcaHA	0.9 mM [U-13C; U-15N] RCD1, 20 mM sodium phosphate, 50 mM sodium chloride	90% H2O/10% D2O	0.11 M	6	ambient atm	298	Bruker AVANCE III 800
5	3D 1H-13C NOESY aliphatic	0.9 mM [U-13C; U-15N] RCD1, 20 mM sodium phosphate, 50 mM sodium chloride	90% H2O/10% D2O	0.11 M	6	ambient atm	298	Bruker AVANCE III 800
6	3D 1H-13C NOESY aromatic	0.9 mM [U-13C; U-15N] RCD1, 20 mM sodium phosphate, 50 mM sodium chloride	90% H2O/10% D2O	0.11 M	6	ambient atm	298	Bruker AVANCE III 800

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE III	800

NMR Refinement
Method	Details	Software
simulated annealing		Amber

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	300
Conformers Submitted Total Number	15
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
4	collection	TopSpin		Bruker Biospin
5	processing	TopSpin		Bruker Biospin
1	data analysis	Sparky		Goddard
2	structure calculation	CYANA		Guntert, Mumenthaler and Wuthrich
3	refinement	Amber		Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman

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.