6XYV

NMR solution structure of the Iron-Sulfur protein PioC from Rhodopseudomonas palustris TIE-1

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	500 uM [U-13C; U-15N] PioC	90% H2O/10% D2O	300 mM	5.6	1 atm	298	Bruker AVANCE III 900
2	3D HNCO	500 uM [U-13C; U-15N] PioC	90% H2O/10% D2O	300 mM	5.6	1 atm	298	Bruker AVANCE III 900
3	3D HNCA	500 uM [U-13C; U-15N] PioC	90% H2O/10% D2O	300 mM	5.6	1 atm	298	Bruker AVANCE III 900
4	3D CBCANH	500 uM [U-13C; U-15N] PioC	90% H2O/10% D2O	300 mM	5.6	1 atm	298	Bruker AVANCE III 900
5	3D CBCA(CO)NH	500 uM [U-13C; U-15N] PioC	90% H2O/10% D2O	300 mM	5.6	1 atm	298	Bruker AVANCE III 900
6	3D HNCACO	500 uM [U-13C; U-15N] PioC	90% H2O/10% D2O	300 mM	5.6	1 atm	298	Bruker AVANCE III 900
7	3D HBHA(CO)NH	500 uM [U-13C; U-15N] PioC	90% H2O/10% D2O	300 mM	5.6	1 atm	298	Bruker AVANCE III 900
8	3D HNHA	500 uM [U-13C; U-15N] PioC	90% H2O/10% D2O	300 mM	5.6	1 atm	298	Bruker AVANCE III 900
12	2D 1H-13C HSQC	500 uM [U-13C; U-15N] PioC	90% H2O/10% D2O	300 mM	5.6	1 atm	298	Bruker AVANCE III 900
11	2D 1H-1H TOCSY	500 uM PioC	90% H2O/10% D2O	300 mM	5.6	1 atm	298	Bruker AVANCE III 600
10	2D 1H-1H NOESY	500 uM PioC	90% H2O/10% D2O	300 mM	5.6	1 atm	298	Bruker AVANCE III 900
9	3D HCCH-TOCSY	500 uM [U-13C; U-15N] PioC	90% H2O/10% D2O	300 mM	5.6	1 atm	298	Bruker AVANCE III 900
16	3D 1H-15N NOESY	150 uM [U-99% 15N] PioC	90% H2O/10% D2O	300 mM	5.6	1 atm	298	Bruker AVANCE III 900
15	3D 1H-13C NOESY aliphatic	500 uM [U-13C; U-15N] PioC	90% H2O/10% D2O	300 mM	5.6	1 atm	298	Bruker AVANCE 950
14	2D relaxation experiments	150 uM [U-99% 15N] PioC	90% H2O/10% D2O	300 mM	5.6	1 atm	298	Bruker AVANCE 500
13	2D CON	500 uM [U-13C; U-15N] PioC	90% H2O/10% D2O	300 mM	5.6	1 atm	298	Bruker AVANCE 700

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE III	600
2	Bruker	AVANCE III	900
3	Bruker	AVANCE	500
4	Bruker	AVANCE	950
5	Bruker	AVANCE	700

NMR Refinement
Method	Details	Software
torsion angle dynamics		CYANA
molecular dynamics		Amber

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	2000
Conformers Submitted Total Number	20
Representative Model	1 (target function)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	chemical shift assignment	CARA		Keller and Wuthrich
2	structure calculation	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
3	collection	TopSpin	3.16	Bruker Biospin
4	processing	TopSpin	3.16	Bruker Biospin
5	refinement	Amber	16	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.