Experiment: 5NB9

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	20 mM sodium phosphate, 100 mM sodium chloride, 1 mM TCEP, 0.0025 % 3,3,3-trimethylsilylpropionate	90% H2O/10% D2O	150 mM	6.5	1 atm	298	Bruker DRX 500
2	3D 1H-15N NOESY	20 mM sodium phosphate, 100 mM sodium chloride, 1 mM TCEP, 0.0025 % 3,3,3-trimethylsilylpropionate	90% H2O/10% D2O	150 mM	6.5	1 atm	298	Bruker DRX 500
3	3D 1H-15N TOCSY	20 mM sodium phosphate, 100 mM sodium chloride, 1 mM TCEP, 0.0025 % 3,3,3-trimethylsilylpropionate	90% H2O/10% D2O	150 mM	6.5	1 atm	298	Bruker DRX 500
4	3D HNCA	20 mM sodium phosphate, 100 mM sodium chloride, 1 mM TCEP, 0.0025 % 3,3,3-trimethylsilylpropionate	90% H2O/10% D2O	150 mM	6.5	1 atm	298	Bruker AVANCE 600
5	3D HN(CO)CA	20 mM sodium phosphate, 100 mM sodium chloride, 1 mM TCEP, 0.0025 % 3,3,3-trimethylsilylpropionate	90% H2O/10% D2O	150 mM	6.5	1 atm	298	Bruker AVANCE 600
9	3D HNCACB	20 mM sodium phosphate, 100 mM sodium chloride, 1 mM TCEP, 0.0025 % 3,3,3-trimethylsilylpropionate	90% H2O/10% D2O	150 mM	6.5	1 atm	298	Bruker AVANCE 600
8	3D CBCA(CO)NH	20 mM sodium phosphate, 100 mM sodium chloride, 1 mM TCEP, 0.0025 % 3,3,3-trimethylsilylpropionate	90% H2O/10% D2O	150 mM	6.5	1 atm	298	Bruker AVANCE 600
7	3D HNCO	20 mM sodium phosphate, 100 mM sodium chloride, 1 mM TCEP, 0.0025 % 3,3,3-trimethylsilylpropionate	90% H2O/10% D2O	150 mM	6.5	1 atm	298	Bruker AVANCE 600
6	3D HCCH-TOCSY	20 mM sodium phosphate, 100 mM sodium chloride, 1 mM TCEP, 0.0025 % 3,3,3-trimethylsilylpropionate	90% H2O/10% D2O	150 mM	6.5	1 atm	298	Bruker DRX 500
10	3D 1H-13C NOESY	20 mM sodium phosphate, 100 mM sodium chloride, 1 mM TCEP, 0.0025 % 3,3,3-trimethylsilylpropionate	90% H2O/10% D2O	150 mM	6.5	1 atm	298	Bruker AVANCE 600
11	2D 1H-13C HSQC	20 mM sodium phosphate, 100 mM sodium chloride, 1 mM TCEP, 0.0025 % 3,3,3-trimethylsilylpropionate	90% H2O/10% D2O	150 mM	6.5	1 atm	298	Bruker AVANCE 600

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	500
2	Bruker	AVANCE	600

NMR Refinement
Method	Details	Software
simulated annealing	See note above about use of RECOORD refinement protocol	ARIA

NMR Ensemble Information
Conformer Selection Criteria	structures with acceptable covalent geometry
Conformers Calculated Total Number	50
Conformers Submitted Total Number	17
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	data analysis	CcpNmr Analysis	2.4	CCPN
2	structure calculation	ARIA	2.3	Linge, O'Donoghue and Nilges
3	refinement	CNS	1.3	Brunger, Adams, Clore, Gros, Nilges and Read

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.