Experiment: 2KV2

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1mM [U-99% 13C; U-99% 15N] BLM HRDC domain; 1mM DTT; 20mM HEPES; 100mM sodium chloride; 0.02% sodium azide; 90% H2O/10% D2O	90% H2O/10% D2O	100	7.0	1 atm	298
2	3D 1H-15N NOESY	1mM [U-99% 13C; U-99% 15N] BLM HRDC domain; 1mM DTT; 20mM HEPES; 100mM sodium chloride; 0.02% sodium azide; 90% H2O/10% D2O	90% H2O/10% D2O	100	7.0	1 atm	298
3	3D 1H-13C NOESY	1mM [U-99% 13C; U-99% 15N] BLM HRDC domain; 1mM DTT; 20mM HEPES; 100mM sodium chloride; 0.02% sodium azide; 100% D2O	100% D2O	100	7.0	1 atm	298
4	3D HCCH-TOCSY	1mM [U-99% 13C; U-99% 15N] BLM HRDC domain; 1mM DTT; 20mM HEPES; 100mM sodium chloride; 0.02% sodium azide; 100% D2O	100% D2O	100	7.0	1 atm	298
5	3D HNCACB	1mM [U-99% 13C; U-99% 15N] BLM HRDC domain; 1mM DTT; 20mM HEPES; 100mM sodium chloride; 0.02% sodium azide; 90% H2O/10% D2O	90% H2O/10% D2O	100	7.0	1 atm	298
6	3D CBCA(CO)NH	1mM [U-99% 13C; U-99% 15N] BLM HRDC domain; 1mM DTT; 20mM HEPES; 100mM sodium chloride; 0.02% sodium azide; 90% H2O/10% D2O	90% H2O/10% D2O	100	7.0	1 atm	298
7	3D HNCO	1mM [U-99% 13C; U-99% 15N] BLM HRDC domain; 1mM DTT; 20mM HEPES; 100mM sodium chloride; 0.02% sodium azide; 90% H2O/10% D2O	90% H2O/10% D2O	100	7.0	1 atm	298
8	3D C(CO)NH	1mM [U-99% 13C; U-99% 15N] BLM HRDC domain; 1mM DTT; 20mM HEPES; 100mM sodium chloride; 0.02% sodium azide; 90% H2O/10% D2O	90% H2O/10% D2O	100	7.0	1 atm	298
9	3D H(CCCO)NH	1mM [U-99% 13C; U-99% 15N] BLM HRDC domain; 1mM DTT; 20mM HEPES; 100mM sodium chloride; 0.02% sodium azide; 90% H2O/10% D2O	90% H2O/10% D2O	100	7.0	1 atm	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600
2	Bruker	AVANCE	800

NMR Refinement
Method	Details	Software
torsion angle dynamics		CYANA

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CYANA	2.1	Guntert, Mumenthaler and Wuthrich

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.