Experiment: 2LOH

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.9 mM [U-100% 15N] APPjmtm, 36 mM DPC	95% H2O/5% D2O	20	6.2	ambient	318
2	3D 1H-15N NOESY	0.9 mM [U-100% 15N] APPjmtm, 36 mM DPC	95% H2O/5% D2O	20	6.2	ambient	318
3	2D 1H-15N HSQC	0.75 mM [U-100% 13C; U-100% 15N] APPjmtm, 0.75 mM APPjmtm, 60 mM [U-98% 2H] DPC	100% D2O	20	6.2	ambient	318
4	3D HNCO	0.75 mM [U-100% 13C; U-100% 15N] APPjmtm, 0.75 mM APPjmtm, 60 mM [U-98% 2H] DPC	100% D2O	20	6.2	ambient	318
5	3D HN(CO)CA	0.75 mM [U-100% 13C; U-100% 15N] APPjmtm, 0.75 mM APPjmtm, 60 mM [U-98% 2H] DPC	100% D2O	20	6.2	ambient	318
6	3D 1H-13C NOESY aliphatic	0.75 mM [U-100% 13C; U-100% 15N] APPjmtm, 0.75 mM APPjmtm, 60 mM [U-98% 2H] DPC	100% D2O	20	6.2	ambient	318
7	3D HNCA	0.75 mM [U-100% 13C; U-100% 15N] APPjmtm, 0.75 mM APPjmtm, 60 mM [U-98% 2H] DPC	100% D2O	20	6.2	ambient	318
8	3D HCCH-TOCSY	0.75 mM [U-100% 13C; U-100% 15N] APPjmtm, 0.75 mM APPjmtm, 60 mM [U-98% 2H] DPC	100% D2O	20	6.2	ambient	318
9	3D 15N,13C-F1-filtered/F3-edited NOESY	0.75 mM [U-100% 13C; U-100% 15N] APPjmtm, 0.75 mM APPjmtm, 60 mM [U-98% 2H] DPC	100% D2O	20	6.2	ambient	318
10	2D 1H-13C HSQC	0.75 mM [U-100% 13C; U-100% 15N] APPjmtm, 0.75 mM APPjmtm, 60 mM [U-98% 2H] DPC	100% D2O	20	6.2	ambient	318

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE III	600
2	Bruker	AVANCE III	800

NMR Refinement
Method	Details	Software
simulated annealing		CARA

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	100
Conformers Submitted Total Number	12
Representative Model	1 (fewest violations)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	peak picking	CARA	1.8.4	Keller,Bettendorff,Damberger
2	chemical shift assignment	CARA	1.8.4	Keller,Bettendorff,Damberger
3	peak integration	CARA	1.8.4	Keller,Bettendorff,Damberger
4	collection	TopSpin		Bruker Biospin
5	processing	TopSpin		Bruker Biospin
6	data analysis	TopSpin		Bruker Biospin
7	structure solution	CYANA	3.0	Peter Guentert
8	processing	CYANA	3.0	Peter Guentert
9	geometry optimization	MOLMOL		Koradi, Billeter and Wuthrich
10	visualization	MOLMOL		Koradi, Billeter and Wuthrich
11	dihedral angles prediction	TALOS		Cornilescu, Delaglio and Bax
12	refinement	CYANA		Peter Guentert

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.