Experiment: 5Y08

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	20 mM None TRIS, 5 mM None DTT, 0.1 mM None sodium azide	90% H2O/10% D2O	0.1 mM NaN3	7.0	1 atm	298	Varian VNMRS 600
2	3D HNCA	20 mM None TRIS, 5 mM None DTT, 0.1 mM None sodium azide	90% H2O/10% D2O	0.1 mM NaN3	7.0	1 atm	298	Varian VNMRS 600
7	3D HN(CO)CA	20 mM None TRIS, 5 mM None DTT, 0.1 mM None sodium azide	90% H2O/10% D2O	0.1 mM NaN3	7.0	1 atm	298	Varian VNMRS 600
6	3D HNCACB	20 mM None TRIS, 5 mM None DTT, 0.1 mM None sodium azide	90% H2O/10% D2O	0.1 mM NaN3	7.0	1 atm	298	Varian VNMRS 600
5	3D CBCA(CO)NH	20 mM None TRIS, 5 mM None DTT, 0.1 mM None sodium azide	90% H2O/10% D2O	0.1 mM NaN3	7.0	1 atm	298	Varian VNMRS 600
4	3D HNCO	20 mM None TRIS, 5 mM None DTT, 0.1 mM None sodium azide	90% H2O/10% D2O	0.1 mM NaN3	7.0	1 atm	298	Varian VNMRS 600
3	3D C(CO)NH	20 mM None TRIS, 5 mM None DTT, 0.1 mM None sodium azide	90% H2O/10% D2O	0.1 mM NaN3	7.0	1 atm	298	Varian VNMRS 600
10	3D H(CCO)NH	20 mM None TRIS, 5 mM None DTT, 0.1 mM None sodium azide	90% H2O/10% D2O	0.1 mM NaN3	7.0	1 atm	298	Varian VNMRS 600
9	3D HCCH-TOCSY	20 mM None TRIS, 5 mM None DTT, 0.1 mM None sodium azide	90% H2O/10% D2O	0.1 mM NaN3	7.0	1 atm	298	Varian VNMRS 600
8	3D 1H-15N NOESY	20 mM None TRIS, 5 mM None DTT, 0.1 mM None sodium azide	90% H2O/10% D2O	0.1 mM NaN3	7.0	1 atm	298	Varian VNMRS 600
11	3D 1H-13C NOESY	20 mM None TRIS, 5 mM None DTT, 0.1 mM None sodium azide	90% H2O/10% D2O	0.1 mM NaN3	7.0	1 atm	298	Varian VNMRS 600
12	3D 1H-13C NOESY aromatic	20 mM None TRIS, 5 mM None DTT, 0.1 mM None sodium azide	90% H2O/10% D2O	0.1 mM NaN3	7.0	1 atm	298	Varian VNMRS 600

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	VNMRS	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)

Additional NMR Experimental Information
Details	refinement in explicit water using RECOORD protocol

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CNS		Brunger A. T. et.al.
2	structure calculation	ARIA		Linge, O'Donoghue and Nilges
3	chemical shift assignment	Analysis		CCPN
4	peak picking	Analysis		CCPN

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.