Experiment: 6CAH

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	300 uM [U-100% 13C; U-100% 15N] Rv1747 FHA-2, 20 mM Sodium Phosphate, 100 mM NaCl	water	100 mM	6	1 atm	298	Bruker AVANCE III 850
12	2D 1H-13C HSQC	300 uM [U-100% 13C; U-100% 15N] Rv1747 FHA-2, 20 mM Sodium Phosphate, 100 mM NaCl	water	100 mM	6	1 atm	298	Bruker AVANCE III 850
2	3D HNCACB	300 uM [U-100% 13C; U-100% 15N] Rv1747 FHA-2, 20 mM Sodium Phosphate, 100 mM NaCl	water	100 mM	6	1 atm	298	Bruker AVANCE III 850
3	3D CBCA(CO)NH	300 uM [U-100% 13C; U-100% 15N] Rv1747 FHA-2, 20 mM Sodium Phosphate, 100 mM NaCl	water	100 mM	6	1 atm	298	Bruker AVANCE III 850
4	3D HNCO	300 uM [U-100% 13C; U-100% 15N] Rv1747 FHA-2, 20 mM Sodium Phosphate, 100 mM NaCl	water	100 mM	6	1 atm	298	Bruker AVANCE III 850
5	3D HN(CA)CO	300 uM [U-100% 13C; U-100% 15N] Rv1747 FHA-2, 20 mM Sodium Phosphate, 100 mM NaCl	water	100 mM	6	1 atm	298	Bruker AVANCE III 850
6	3D HCCH-TOCSY	300 uM [U-100% 13C; U-100% 15N] Rv1747 FHA-2, 20 mM Sodium Phosphate, 100 mM NaCl	water	100 mM	6	1 atm	298	Bruker AVANCE III 850
11	3D H(CCO)NH	300 uM [U-100% 13C; U-100% 15N] Rv1747 FHA-2, 20 mM Sodium Phosphate, 100 mM NaCl	water	100 mM	6	1 atm	298	Bruker AVANCE III 850
10	3D CC(CO)NH	300 uM [U-100% 13C; U-100% 15N] Rv1747 FHA-2, 20 mM Sodium Phosphate, 100 mM NaCl	water	100 mM	6	1 atm	298	Bruker AVANCE III 850
9	3D 1H-15N NOESY	300 uM [U-100% 13C; U-100% 15N] Rv1747 FHA-2, 20 mM Sodium Phosphate, 100 mM NaCl	water	100 mM	6	1 atm	298	Bruker AVANCE III 850
8	3D 1H-13C NOESY aliphatic	300 uM [U-100% 13C; U-100% 15N] Rv1747 FHA-2, 20 mM Sodium Phosphate, 100 mM NaCl	water	100 mM	6	1 atm	298	Bruker AVANCE III 850
7	3D 1H-13C NOESY aromatic	300 uM [U-100% 13C; U-100% 15N] Rv1747 FHA-2, 20 mM Sodium Phosphate, 100 mM NaCl	water	100 mM	6	1 atm	298	Bruker AVANCE III 850

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE III	850

NMR Refinement
Method	Details	Software
simulated annealing		NMRe

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

Computation: NMR Software
#	Classification	Version	Software Name	Author
2	collection	TopSpin		Bruker Biospin
1	chemical shift assignment	Sparky		Goddard
3	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
4	peak picking	Sparky		Goddard
5	structure calculation	CYANA		Guntert, Mumenthaler and Wuthrich
7	refinement	NMRe		Ryu, Lim, Sung and Lee

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.