Experiment: 2JOE

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1 mM [U-100% 13C; U-100% 15N] protein, 20 mM NH4OAc, 100 mM NaCl, 10 mM DTT, 5 mM CaCl2, 0.02 % NaN3	95% H2O/5% D2O	100	5.5	ambient	293
2	3D HNCO	1 mM [U-100% 13C; U-100% 15N] protein, 20 mM NH4OAc, 100 mM NaCl, 10 mM DTT, 5 mM CaCl2, 0.02 % NaN3	95% H2O/5% D2O	100	5.5	ambient	293
3	3D HNCA	1 mM [U-100% 13C; U-100% 15N] protein, 20 mM NH4OAc, 100 mM NaCl, 10 mM DTT, 5 mM CaCl2, 0.02 % NaN3	95% H2O/5% D2O	100	5.5	ambient	293
4	3D HN(CO)CA	1 mM [U-100% 13C; U-100% 15N] protein, 20 mM NH4OAc, 100 mM NaCl, 10 mM DTT, 5 mM CaCl2, 0.02 % NaN3	95% H2O/5% D2O	100	5.5	ambient	293
5	3D CBCA(CO)NH	1 mM [U-100% 13C; U-100% 15N] protein, 20 mM NH4OAc, 100 mM NaCl, 10 mM DTT, 5 mM CaCl2, 0.02 % NaN3	95% H2O/5% D2O	100	5.5	ambient	293
6	3D HNCACB	1 mM [U-100% 13C; U-100% 15N] protein, 20 mM NH4OAc, 100 mM NaCl, 10 mM DTT, 5 mM CaCl2, 0.02 % NaN3	95% H2O/5% D2O	100	5.5	ambient	293
7	3D HBHA(CO)NH	1 mM [U-100% 13C; U-100% 15N] protein, 20 mM NH4OAc, 100 mM NaCl, 10 mM DTT, 5 mM CaCl2, 0.02 % NaN3	95% H2O/5% D2O	100	5.5	ambient	293
8	3D HNHA	1 mM [U-5% 13C; U-100% 15N] protein, 20 mM NH4OAc, 100 mM NaCl, 10 mM DTT, 5 mM CaCl2, 0.02 % NaN3	95% H2O/5% D2O	100	5.5	ambient	293
9	3D C(CO)NH	1 mM [U-100% 13C; U-100% 15N] protein, 20 mM NH4OAc, 100 mM NaCl, 10 mM DTT, 5 mM CaCl2, 0.02 % NaN3	95% H2O/5% D2O	100	5.5	ambient	293
10	3D H(CCO)NH	1 mM [U-100% 13C; U-100% 15N] protein, 20 mM NH4OAc, 100 mM NaCl, 10 mM DTT, 5 mM CaCl2, 0.02 % NaN3	95% H2O/5% D2O	100	5.5	ambient	293
11	3D HCCH-TOCSY	1 mM [U-100% 13C; U-100% 15N] protein, 20 mM NH4OAc, 100 mM NaCl, 10 mM DTT, 5 mM CaCl2, 0.02 % NaN3	95% H2O/5% D2O	100	5.5	ambient	293
12	2D 1H-13C HSQC	1 mM [U-100% 13C; U-100% 15N] protein, 20 mM NH4OAc, 100 mM NaCl, 10 mM DTT, 5 mM CaCl2, 0.02 % NaN3	100% D2O	100	5.5	ambient	293
13	2D 1H-13C (Arom) HSQC	1 mM [U-100% 13C; U-100% 15N] protein, 20 mM NH4OAc, 100 mM NaCl, 10 mM DTT, 5 mM CaCl2, 0.02 % NaN3	95% H2O/5% D2O	100	5.5	ambient	293
14	2D 1H-15N HSQC	1 mM [U-100% 13C; U-100% 15N] protein, 20 mM NH4OAc, 100 mM NaCl, 10 mM DTT, 5 mM CaCl2, 0.02 % NaN3	95% H2O/5% D2O	100	5.5	ambient	283
15	2D 1H-15N (NH2) HSQC	1 mM [U-100% 13C; U-100% 15N] protein, 20 mM NH4OAc, 100 mM NaCl, 10 mM DTT, 5 mM CaCl2, 0.02 % NaN3	95% H2O/5% D2O	100	5.5	ambient	293
16	3D 1H-15N NOESY	1 mM [U-5% 13C; U-100% 15N] protein, 20 mM NH4OAc, 100 mM NaCl, 10 mM DTT, 5 mM CaCl2, 0.02 % NaN3	95% H2O/5% D2O	100	5.5	ambient	283
17	3D 1H-13C (Aliph) NOESY	1 mM [U-100% 13C; U-100% 15N] protein, 20 mM NH4OAc, 100 mM NaCl, 10 mM DTT, 5 mM CaCl2, 0.02 % NaN3	95% H2O/5% D2O	100	5.5	ambient	283
18	3D 1H-13C (Arom) NOESY	1 mM [U-100% 13C; U-100% 15N] protein, 20 mM NH4OAc, 100 mM NaCl, 10 mM DTT, 5 mM CaCl2, 0.02 % NaN3	95% H2O/5% D2O	100	5.5	ambient	283
19	3D 1H-13C (Aliph) NOESY	1 mM [U-100% 13C; U-100% 15N] protein, 20 mM NH4OAc, 100 mM NaCl, 10 mM DTT, 5 mM CaCl2, 0.02 % NaN3	100% D2O	100	5.5	ambient	293
20	4D 1H-13C NOESY	1 mM [U-100% 13C; U-100% 15N] protein, 20 mM NH4OAc, 100 mM NaCl, 10 mM DTT, 5 mM CaCl2, 0.02 % NaN3	100% D2O	100	5.5	ambient	293
21	2D 1H-13C HSQC	1 mM [U-5% 13C; U-100% 15N] protein, 20 mM NH4OAc, 100 mM NaCl, 10 mM DTT, 5 mM CaCl2, 0.02 % NaN3	95% H2O/5% D2O	100	5.5	ambient	283

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	750
2	Varian	INOVA	600
3	Varian	INOVA	500

NMR Refinement
Method	Details	Software
DGSA-distance geometry simulated annealing	distance geometry simulated annealing using NIH xplor, followed by cns water refinement.	X-PLOR NIH

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest NOE and bond energy
Conformers Calculated Total Number	30
Conformers Submitted Total Number	20
Representative Model	1 (lowest total energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	X-PLOR NIH	2.15.0	Schwieters, Kuszewski, Tjandra and Clore
2	refinement	CNS	1.1	Brunger, Adams, Clore, Gros, Nilges and Read
3	peak picking	Sparky	3.1	Goddard
4	processing	NMRPipe	linux9	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
5	data analysis	AutoStructure	2.1.1	Huang, Swapana, Rajan, Ke, Xia, Shukla, Inouye and Montelione

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), 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.

Prepare Data

Validate Data

Deposit Data

Help and Resources

2JOE

NMR Structure of E. Coli YehR Protein. Northeast Structural Genomics Target ER538.