Experiment: 5KQB

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.5 mM [U-13C; U-15N] LytU, 20 mM Bis-Tris buffer	93% H2O/7% D2O		6.5	ambient atm	308	Varian INOVA 800
2	2D 1H-13C HSQC aliphatic	0.5 mM [U-13C; U-15N] LytU, 20 mM Bis-Tris buffer	93% H2O/7% D2O		6.5	ambient atm	308	Varian INOVA 800
3	2D 1H-13C HSQC aromatic	0.5 mM [U-13C; U-15N] LytU, 20 mM Bis-Tris buffer	93% H2O/7% D2O		6.5	ambient atm	308	Varian INOVA 800
4	3D HNCA	0.5 mM [U-13C; U-15N] LytU, 20 mM Bis-Tris buffer	93% H2O/7% D2O		6.5	ambient atm	308	Varian INOVA 800
5	3D HNCACB	0.5 mM [U-13C; U-15N] LytU, 20 mM Bis-Tris buffer	93% H2O/7% D2O		6.5	ambient atm	308	Varian INOVA 800
8	3D HN(CO)CA	0.5 mM [U-13C; U-15N] LytU, 20 mM Bis-Tris buffer	93% H2O/7% D2O		6.5	ambient atm	308	Varian INOVA 800
7	3D HN(COCA)CB	0.5 mM [U-13C; U-15N] LytU, 20 mM Bis-Tris buffer	93% H2O/7% D2O		6.5	ambient atm	308	Varian INOVA 800
6	3D C(CO)NH	0.5 mM [U-13C; U-15N] LytU, 20 mM Bis-Tris buffer	93% H2O/7% D2O		6.5	ambient atm	308	Varian INOVA 800
10	3D HBHA(CO)NH	0.5 mM [U-13C; U-15N] LytU, 20 mM Bis-Tris buffer	93% H2O/7% D2O		6.5	ambient atm	308	Varian INOVA 800
9	3D H(CCO)NH	0.5 mM [U-13C; U-15N] LytU, 20 mM Bis-Tris buffer	93% H2O/7% D2O		6.5	ambient atm	308	Varian INOVA 800
12	3D HCCH-COSY	0.5 mM [U-13C; U-15N] LytU, 20 mM Bis-Tris buffer	93% H2O/7% D2O		6.5	ambient atm	308	Varian INOVA 800
15	2D (HB)CB(CGCD)HD	0.5 mM [U-13C; U-15N] LytU, 20 mM Bis-Tris buffer	93% H2O/7% D2O		6.5	ambient atm	308	Varian INOVA 800
14	2D (HB)CB(CGCDCE)HE	0.5 mM [U-13C; U-15N] LytU, 20 mM Bis-Tris buffer	93% H2O/7% D2O		6.5	ambient atm	308	Varian INOVA 800
11	3D 1H-15N NOESY	0.5 mM [U-13C; U-15N] LytU, 20 mM Bis-Tris buffer	93% H2O/7% D2O		6.5	ambient atm	308	Varian INOVA 800
13	3D 1H-13C NOESY	0.5 mM [U-13C; U-15N] LytU, 20 mM Bis-Tris buffer	93% H2O/7% D2O		6.5	ambient atm	308	Varian INOVA 800

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	800

NMR Refinement
Method	Details	Software
simulated annealing		Amber

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	300
Conformers Submitted Total Number	15
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	VnmrJ		Varian
2	chemical shift assignment	Sparky		Goddard
3	structure calculation	CYANA		Guntert, Mumenthaler and Wuthrich
4	refinement	Amber		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 R01GM133198.