Experiment: 6RFM

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D HNCACB	450 uM [U-13C; U-15N] Cya411-490, 25 mM sodium phosphate, 100 mM sodium chloride, 1 mM TCEP, 100 mM [U-2H] DPC	90% H2O/10% D2O	125 mM	7.5	1 atm	298	Bruker AVANCE 850
2	3D CBCA(CO)NH	450 uM [U-13C; U-15N] Cya411-490, 25 mM sodium phosphate, 100 mM sodium chloride, 1 mM TCEP, 100 mM [U-2H] DPC	90% H2O/10% D2O	125 mM	7.5	1 atm	298	Bruker AVANCE 850
3	3D HNCO	450 uM [U-13C; U-15N] Cya411-490, 25 mM sodium phosphate, 100 mM sodium chloride, 1 mM TCEP, 100 mM [U-2H] DPC	90% H2O/10% D2O	125 mM	7.5	1 atm	298	Bruker AVANCE 850
4	3D HCCH-TOCSY	450 uM [U-13C; U-15N] Cya411-490, 25 mM sodium phosphate, 100 mM sodium chloride, 1 mM TCEP, 100 mM [U-2H] DPC	90% H2O/10% D2O	125 mM	7.5	1 atm	298	Bruker AVANCE 850
5	3D 1H-13C NOESY	450 uM [U-13C; U-15N] Cya411-490, 25 mM sodium phosphate, 100 mM sodium chloride, 1 mM TCEP, 100 mM [U-2H] DPC	90% H2O/10% D2O	125 mM	7.5	1 atm	298	Bruker AVANCE 850
6	3D 1H-15N NOESY	450 uM [U-13C; U-15N] Cya411-490, 25 mM sodium phosphate, 100 mM sodium chloride, 1 mM TCEP, 100 mM [U-2H] DPC	90% H2O/10% D2O	125 mM	7.5	1 atm	298	Bruker AVANCE 850

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	850

NMR Refinement
Method	Details	Software
simulated annealing		YASARA

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	100
Conformers Submitted Total Number	50
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	YASARA		YASARA
2	structure calculation	CYANA		Guntert, Mumenthaler and Wuthrich
3	chemical shift assignment	Sparky		Goddard
4	processing	TopSpin		Bruker Biospin

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.