Experiment: 2LT5

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	25 uL buffer 10x, 200 uL H2O MQ, 2 uL DSS, 2 uL NaN3, 2.8 mM [U-100% 15N, 13C] ONC_FLG	90% H2O/10% D2O			ambient	308
2	3D CBCA(CO)NH	25 uL buffer 10x, 200 uL H2O MQ, 2 uL DSS, 2 uL NaN3, 2.8 mM [U-100% 15N, 13C] ONC_FLG	90% H2O/10% D2O			ambient	308
3	3D CBCANH	25 uL buffer 10x, 200 uL H2O MQ, 2 uL DSS, 2 uL NaN3, 2.8 mM [U-100% 15N, 13C] ONC_FLG	90% H2O/10% D2O			ambient	308
4	3D HNCA	25 uL buffer 10x, 200 uL H2O MQ, 2 uL DSS, 2 uL NaN3, 2.8 mM [U-100% 15N, 13C] ONC_FLG	90% H2O/10% D2O			ambient	308
5	3D HN(CO)CA	25 uL buffer 10x, 200 uL H2O MQ, 2 uL DSS, 2 uL NaN3, 2.8 mM [U-100% 15N, 13C] ONC_FLG	90% H2O/10% D2O			ambient	308
6	3D HNCACO	25 uL buffer 10x, 200 uL H2O MQ, 2 uL DSS, 2 uL NaN3, 2.8 mM [U-100% 15N, 13C] ONC_FLG	90% H2O/10% D2O			ambient	308
7	3D 1H-13C NOESY	25 uL buffer 10x, 200 uL H2O MQ, 2 uL DSS, 2 uL NaN3, 2.8 mM [U-100% 15N, 13C] ONC_FLG	90% H2O/10% D2O			ambient	308
8	3D 1H-15N NOESY	25 uL buffer 10x, 200 uL H2O MQ, 2 uL DSS, 2 uL NaN3, 2.8 mM [U-100% 15N, 13C] ONC_FLG	90% H2O/10% D2O			ambient	308
9	3D HNCO	25 uL buffer 10x, 200 uL H2O MQ, 2 uL DSS, 2 uL NaN3, 2.8 mM [U-100% 15N, 13C] ONC_FLG	90% H2O/10% D2O			ambient	308
10	2D 1H-13C HSQC	25 uL buffer 10x, 200 uL H2O MQ, 2 uL DSS, 2 uL NaN3, 2.8 mM [U-100% 15N, 13C] ONC_FLG	90% H2O/10% D2O			ambient	308
11	2D 1H-13C HSQC	25 uL buffer 10x, 200 uL [U-100% 2H] D2O, 2 uL DSS, 2 uL NaN3, 1.8 mM [U-100% 15N] ONC_FLG	100% D2O			ambient	303
12	2D 1H-1H NOESY	25 uL buffer 10x, 200 uL H2O MQ, 2 uL DSS, 2 uL NaN3, 2.8 mM [U-100% 15N, 13C] ONC_FLG	90% H2O/10% D2O			ambient	308

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

NMR Refinement
Method	Details	Software
energy minimization	Gibbs Boltzmann minimization	TopSpin

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	TopSpin	1.3	Bruker Biospin
2	acquisition	TopSpin	1.3	Bruker Biospin
3	chemical shift assignment	Sparky	3.113	Goddard
4	peak picking	Sparky	3.113	Goddard
5	angular constraints	TALOS	TALOS +	Cornilescu, Delaglio and Bax
6	structure solution	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
7	refinement	Amber	9.0	Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, and Kollman

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 R01GM157729.