Experiment: 5NCA

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	900 uM [U-13C; U-15N] ComGC, 50 mM Tris, 50 mM NaCl, 0.25 mM DSS	90% H2O, 10%D20	50 mM	7.5	ambient Pa	283	Bruker AVIII 600
2	2D 1H-13C HSQC	900 uM [U-13C; U-15N] ComGC, 50 mM Tris, 50 mM NaCl, 0.25 mM DSS	90% H2O, 10%D20	50 mM	7.5	ambient Pa	283	Bruker AVIII 600
11	3D HNCO	900 uM [U-13C; U-15N] ComGC, 50 mM Tris, 50 mM NaCl, 0.25 mM DSS	90% H2O, 10%D20	50 mM	7.5	ambient Pa	283	Bruker AVIII 600
10	3D HN(CA)CO	900 uM [U-13C; U-15N] ComGC, 50 mM Tris, 50 mM NaCl, 0.25 mM DSS	90% H2O, 10%D20	50 mM	7.5	ambient Pa	283	Bruker AVIII 600
9	3D HNCA	900 uM [U-13C; U-15N] ComGC, 50 mM Tris, 50 mM NaCl, 0.25 mM DSS	90% H2O, 10%D20	50 mM	7.5	ambient Pa	283	Bruker AVIII 600
8	3D HN(CO)CA	900 uM [U-13C; U-15N] ComGC, 50 mM Tris, 50 mM NaCl, 0.25 mM DSS	90% H2O, 10%D20	50 mM	7.5	ambient Pa	283	Bruker AVIII 600
7	3D HNCACB	900 uM [U-13C; U-15N] ComGC, 50 mM Tris, 50 mM NaCl, 0.25 mM DSS	90% H2O, 10%D20	50 mM	7.5	ambient Pa	283	Bruker AVIII 600
6	3D CBCA(CO)NH	900 uM [U-13C; U-15N] ComGC, 50 mM Tris, 50 mM NaCl, 0.25 mM DSS	90% H2O, 10%D20	50 mM	7.5	ambient Pa	283	Bruker AVIII 600
5	HCC_CO_NH	900 uM [U-13C; U-15N] ComGC, 50 mM Tris, 50 mM NaCl, 0.25 mM DSS	90% H2O, 10%D20	50 mM	7.5	ambient Pa	283	Bruker AVIII 600
4	CC_CO_NH	900 uM [U-13C; U-15N] ComGC, 50 mM Tris, 50 mM NaCl, 0.25 mM DSS	90% H2O, 10%D20	50 mM	7.5	ambient Pa	283	Bruker AVIII 600
15	3D HCCH-TOCSY	900 uM [U-13C; U-15N] ComGC, 50 mM Tris, 50 mM NaCl, 0.25 mM DSS	90% H2O, 10%D20	50 mM	7.5	ambient Pa	283	Bruker AVIII 600
14	13C-TOCSY-HSQC	900 uM [U-13C; U-15N] ComGC, 50 mM Tris, 50 mM NaCl, 0.25 mM DSS	90% H2O, 10%D20	50 mM	7.5	ambient Pa	283	Bruker AVIII 600
13	15N-TOCSY-HSQC	900 uM [U-13C; U-15N] ComGC, 50 mM Tris, 50 mM NaCl, 0.25 mM DSS	90% H2O, 10%D20	50 mM	7.5	ambient Pa	283	Bruker AVIII 600
12	3D 1H-15N NOESY	900 uM [U-13C; U-15N] ComGC, 50 mM Tris, 50 mM NaCl, 0.25 mM DSS	90% H2O, 10%D20	50 mM	7.5	ambient Pa	283	Bruker AVIII 600
17	3D 1H-13C NOESY	900 uM [U-13C; U-15N] ComGC, 50 mM Tris, 50 mM NaCl, 0.25 mM DSS	90% H2O, 10%D20	50 mM	7.5	ambient Pa	283	Bruker AVIII 600
3	HSQC IPAP	500 uM [U-13C; U-15N] ComGC, 50 mM Tris, 50 mM NaCl, 0.25 mM DSS, 4 % Hexanol/PEG	80% H2O, 20%D20	50 mM	7.5	ambient Pa	298	Varian DD2 800

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVIII	600
2	Varian	DD2	800

NMR Refinement
Method	Details	Software
simulated annealing		CNS

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

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CNS		Brunger A. T. et.al.

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.