Experiment: 2HX6

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	HNCO	Uniform labeling with 13C, 15N (U-80% 13C, U-100% 15N)	90% H2O, 10% D20	50 mM citrate, 300 mM NaCl, 20 mM DTT	6.0	ambient	305
2	HNCA	Uniform labeling with 13C, 15N (U-80% 13C, U-100% 15N)	90% H2O, 10% D20	50 mM citrate, 300 mM NaCl, 20 mM DTT	6.0	ambient	305
3	HN(CO)CA	Uniform labeling with 13C, 15N (U-80% 13C, U-100% 15N)	90% H2O, 10% D20	50 mM citrate, 300 mM NaCl, 20 mM DTT	6.0	ambient	305
4	HNCACB	Uniform labeling with 13C, 15N (U-80% 13C, U-100% 15N)	90% H2O, 10% D20	50 mM citrate, 300 mM NaCl, 20 mM DTT	6.0	ambient	305
5	CBCA(CO)NH	Uniform labeling with 13C, 15N (U-80% 13C, U-100% 15N)	90% H2O, 10% D20	50 mM citrate, 300 mM NaCl, 20 mM DTT	6.0	ambient	305
6	HCCH-TOCSY	Uniform labeling with 13C, 15N (U-80% 13C, U-100% 15N)	100% D2O	50 mM citrate, 300 mM NaCl, 20 mM DTT	6.0	ambient	305
7	3D_13C-separated_NOESY	Uniform labeling with 13C, 15N (U-80% 13C, U-100% 15N)	100% D2O	50 mM citrate, 300 mM NaCl, 20 mM DTT	6.0	ambient	305
8	3D_15N-separated_NOESY	Uniform labeling with 15N (U-100% 15N)	90% H2O/10% D2O	50 mM citrate, 300 mM NaCl, 20 mM DTT	6.0	ambient	305
9	2D_NOESY	Uniform labeling with 15N (U-100% 15N)	100% D2O	50 mM citrate, 300 mM NaCl, 20 mM DTT	6.0	ambient	305
10	2D_TOCSY	Uniform labeling with 15N (U-100% 15N)	100% D2O	50 mM citrate, 300 mM NaCl, 20 mM DTT	6.0	ambient	305
11	2D_COSY	Uniform labeling with 15N (U-100% 15N)	100% D2O	50 mM citrate, 300 mM NaCl, 20 mM DTT	6.0	ambient	305

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	600

NMR Refinement
Method	Details	Software
mix of manual and automatic NOE assignment procedure		XwinNMR

NMR Ensemble Information
Conformer Selection Criteria	structures with acceptable covalent geometry, structures with favorable non-bond energy, structures with the least restraint violations
Conformers Calculated Total Number	30
Conformers Submitted Total Number	15

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	XwinNMR	3.5	BRUKER
2	data analysis	Sparky	3.11	Goddard T.D. and Kneller D.G.
3	structure solution	INCA	1.0	Gilquin B.
4	refinement	INCA	1.0	Gilquin B.

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.