Experiment: 2KFU

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	20 mM sodium acetate, 50 mM sodium chloride, 0.3-1.0 mM [U-99% 13C; U-99% 15N] Rv1827 pThr 22	90% H2O/10% D2O		5.8	ambient	298
2	3D HNCACB	20 mM sodium acetate, 50 mM sodium chloride, 0.3-1.0 mM [U-99% 13C; U-99% 15N] Rv1827 pThr 22	90% H2O/10% D2O		5.8	ambient	298
3	3D CBCA(CO)NH	20 mM sodium acetate, 50 mM sodium chloride, 0.3-1.0 mM [U-99% 13C; U-99% 15N] Rv1827 pThr 22	90% H2O/10% D2O		5.8	ambient	298
4	3D HN(CO)CA	20 mM sodium acetate, 50 mM sodium chloride, 0.3-1.0 mM [U-99% 13C; U-99% 15N] Rv1827 pThr 22	90% H2O/10% D2O		5.8	ambient	298
5	3D HNCO	20 mM sodium acetate, 50 mM sodium chloride, 0.3-1.0 mM [U-99% 13C; U-99% 15N] Rv1827 pThr 22	90% H2O/10% D2O		5.8	ambient	298
6	3D HNCA	20 mM sodium acetate, 50 mM sodium chloride, 0.3-1.0 mM [U-99% 13C; U-99% 15N] Rv1827 pThr 22	90% H2O/10% D2O		5.8	ambient	298
7	3D HCCH-TOCSY	20 mM sodium acetate, 50 mM sodium chloride, 0.3-1.0 mM [U-99% 13C; U-99% 15N] Rv1827 pThr 22	90% H2O/10% D2O		5.8	ambient	298
8	3D 1H-15N NOESY	20 mM sodium acetate, 50 mM sodium chloride, 0.3-1.0 mM [U-99% 13C; U-99% 15N] Rv1827 pThr 22	90% H2O/10% D2O		5.8	ambient	298
9	3D 1H-13C NOESY	20 mM sodium acetate, 50 mM sodium chloride, 0.3-1.0 mM [U-99% 13C; U-99% 15N] Rv1827 pThr 22	90% H2O/10% D2O		5.8	ambient	298
10	3D 1H-13C NOESY	20 mM sodium acetate, 50 mM sodium chloride, 0.3-1.0 mM [U-99% 13C; U-99% 15N] Rv1827 pThr 22	100% D2O
11	3D H(CCO)NH	20 mM sodium acetate, 50 mM sodium chloride, 0.3-1.0 mM [U-99% 13C; U-99% 15N] Rv1827 pThr 22	90% H2O/10% D2O		5.8	ambient	298

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

NMR Refinement
Method	Details	Software
simulated annealing		ARIA_1.2

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	50
Conformers Submitted Total Number	19
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	ARIA_1.2		Linge, O'Donoghue and Nilges
2	refinement	ARIA_1.2		Linge, O'Donoghue and Nilges

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.