Experiment: 5GWM

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	20 mM PBS, 100 mM sodium chloride, 0.02 mg/mL sodium azide, 0.7 mM [U-99% 15N] Molecule1, 0.7 mM [U-99% 15N] Molecule2	90% H2O/10% D2O	120 mM	7.0	1 atm	293	Agilent DD2 600
2	3D 1H-15N NOESY	20 mM PBS, 100 mM sodium chloride, 0.02 mg/mL sodium azide, 0.7 mM [U-99% 15N] Molecule1, 0.7 mM [U-99% 15N] Molecule2	90% H2O/10% D2O	120 mM	7.0	1 atm	293	Agilent DD2 600
3	2D 1H-15N HSQC	20 mM PBS, 100 mM sodium chloride, 0.02 mg/mL sodium azide, 0.7 mM [U-99% 13C; U-99% 15N] Molecule1, 0.7 mM [U-99% 13C; U-99% 15N] Molecule2	90% H2O/10% D2O	120 mM	7.0	1 atm	293	Agilent DD2 600
4	2D 1H-13C HSQC	20 mM PBS, 100 mM sodium chloride, 0.02 mg/mL sodium azide, 0.7 mM [U-99% 13C; U-99% 15N] Molecule1, 0.7 mM [U-99% 13C; U-99% 15N] Molecule2	90% H2O/10% D2O	120 mM	7.0	1 atm	293	Agilent DD2 600
5	3D HNCO	20 mM PBS, 100 mM sodium chloride, 0.02 mg/mL sodium azide, 0.7 mM [U-99% 13C; U-99% 15N] Molecule1, 0.7 mM [U-99% 13C; U-99% 15N] Molecule2	90% H2O/10% D2O	120 mM	7.0	1 atm	293	Agilent DD2 600
13	3D HNCACB	20 mM PBS, 100 mM sodium chloride, 0.02 mg/mL sodium azide, 0.7 mM [U-99% 13C; U-99% 15N] Molecule1, 0.7 mM [U-99% 13C; U-99% 15N] Molecule2	90% H2O/10% D2O	120 mM	7.0	1 atm	293	Agilent DD2 600
14	3D CBCA(CO)NH	20 mM PBS, 100 mM sodium chloride, 0.02 mg/mL sodium azide, 0.7 mM [U-99% 13C; U-99% 15N] Molecule1, 0.7 mM [U-99% 13C; U-99% 15N] Molecule2	90% H2O/10% D2O	120 mM	7.0	1 atm	293	Agilent DD2 600
12	3D HBHA(CO)NH	20 mM PBS, 100 mM sodium chloride, 0.02 mg/mL sodium azide, 0.7 mM [U-99% 13C; U-99% 15N] Molecule1, 0.7 mM [U-99% 13C; U-99% 15N] Molecule2	90% H2O/10% D2O	120 mM	7.0	1 atm	293	Agilent DD2 600
11	3D HCCH-TOCSY	20 mM PBS, 100 mM sodium chloride, 0.02 mg/mL sodium azide, 0.7 mM [U-99% 13C; U-99% 15N] Molecule1, 0.7 mM [U-99% 13C; U-99% 15N] Molecule2	90% H2O/10% D2O	120 mM	7.0	1 atm	293	Agilent DD2 600
10	3D 1H-13C NOESY	20 mM PBS, 100 mM sodium chloride, 0.02 mg/mL sodium azide, 0.7 mM [U-99% 13C; U-99% 15N] Molecule1, 0.7 mM [U-99% 13C; U-99% 15N] Molecule2	90% H2O/10% D2O	120 mM	7.0	1 atm	293	Agilent DD2 600
7	3D C(CO)NH	20 mM PBS, 100 mM sodium chloride, 0.02 mg/mL sodium azide, 0.7 mM [U-99% 13C; U-99% 15N] Molecule1, 0.7 mM [U-99% 13C; U-99% 15N] Molecule2	90% H2O/10% D2O	120 mM	7.0	1 atm	293	Agilent DD2 600

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Agilent	DD2	600

NMR Refinement
Method	Details	Software
simulated annealing		CNS

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	200
Conformers Submitted Total Number	20
Representative Model	1 (medoid)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CNS	1.2.1	Brunger, Adams, Clore, Gros, Nilges and Read
2	structure calculation	ARIA	2.2	Linge, O'Donoghue and Nilges
3	chemical shift assignment	CcpNMR	2.3	CCPN
4	processing	NMRPipe	3.0	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.