Experiment: 1E10

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	1H-1H NOESY	10% WATER/90% D2O		500 mM	6.4	1 atm	288
2	1H-1H TOCSY	10% WATER/90% D2O		500 mM	6.4	1 atm	288
3	1H-15N HSQC	10% WATER/90% D2O		500 mM	6.4	1 atm	288
4	1H-13C CT-HSQC	10% WATER/90% D2O		500 mM	6.4	1 atm	288
5	15N-EDITED NOESY(3D)	10% WATER/90% D2O		500 mM	6.4	1 atm	288
6	13C-EDITED NO HNCO	10% WATER/90% D2O		500 mM	6.4	1 atm	288
7	HNCA	10% WATER/90% D2O		500 mM	6.4	1 atm	288
8	HNCACB	10% WATER/90% D2O		500 mM	6.4	1 atm	288
9	CBCA(CO)NH HBHA(CO)NH	10% WATER/90% D2O		500 mM	6.4	1 atm	288
10	HNHA	10% WATER/90% D2O		500 mM	6.4	1 atm	288
11	HCCH-COSY	10% WATER/90% D2O		500 mM	6.4	1 atm	288
12	HCCH-	10% WATER/90% D2O		500 mM	6.4	1 atm	288

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	600

NMR Refinement
Method	Details	Software
simulated annealing	REFINEMENT DETAILS CAN BE FOUND IN THE JRNL CITATION ABOVE. FOR RESIDUES 60-71, 87, AND 100-104 NO NMR DISTANCE RESTRAINTS WERE OBTAINED BECAUSE OF THE PROXIMITY TO THE PARAMAGNETIC IRON-SULFUR CLUSTER. THE CORRESPONDING RESIDUES WERE NOT RESTRAINED DURING THE STRUCTURE CALCULATION AND ARE THEREFORE ILL-DEFINED.	X-PLOR

NMR Ensemble Information
Conformer Selection Criteria	LEAST RESTRAINT VIOLATION, LOWEST ENERGY
Conformers Calculated Total Number	60
Conformers Submitted Total Number	20

Additional NMR Experimental Information
Details	THE STRUCTURE WAS DETERMINED USING HETERONUCLEAR MULTIDIMENSIONAL NMR USING 15N- AND 13C,15N LABELED FERREDOXIN SAMPLES

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	X-PLOR	3.851	BRUNGER
2	structure solution	NMRVIEW
3	structure solution	NDEE

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.