Experiment: 2KXC

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D 1H-15N NOESY	0.48 mM [U-98% 13C; U-98% 15N] IRTKS-SH3-1, 0.48 mM EspFu-R47-2	93% H2O/7% D2O	50	7.0	AMBIENT	298
2	3D 1H-13C NOESY	0.48 mM [U-98% 13C; U-98% 15N] IRTKS-SH3-1, 0.48 mM EspFu-R47-2	93% H2O/7% D2O	50	7.0	AMBIENT	298
3	3D HCCH-COSY	0.48 mM [U-98% 13C; U-98% 15N] IRTKS-SH3-1, 0.48 mM EspFu-R47-2	93% H2O/7% D2O	50	7.0	AMBIENT	298
4	3D 1H-15N NOESY	0.9 mM [U-98% 13C; U-98% 15N] EspFu-R47-3, 0.9 mM IRTKS-SH3-4	93% H2O/7% D2O	50	7.0	AMBIENT	298
5	3D 1H-13C NOESY	0.9 mM [U-98% 13C; U-98% 15N] EspFu-R47-3, 0.9 mM IRTKS-SH3-4	93% H2O/7% D2O	50	7.0	AMBIENT	298
6	3D HCCH-COSY	0.9 mM [U-98% 13C; U-98% 15N] EspFu-R47-3, 0.9 mM IRTKS-SH3-4	93% H2O/7% D2O	50	7.0	AMBIENT	298
7	2D 1H-15N HSQC	0.48 mM [U-98% 13C; U-98% 15N] IRTKS-SH3-1, 0.48 mM EspFu-R47-2	93% H2O/7% D2O	50	7.0	AMBIENT	298
8	2D 1H-15N HSQC	0.9 mM [U-98% 13C; U-98% 15N] EspFu-R47-3, 0.9 mM IRTKS-SH3-4	93% H2O/7% D2O	50	7.0	AMBIENT	298
9	2D 1H-13C HSQC	0.48 mM [U-98% 13C; U-98% 15N] IRTKS-SH3-1, 0.48 mM EspFu-R47-2	93% H2O/7% D2O	50	7.0	AMBIENT	298
10	2D 1H-13C HSQC	0.9 mM [U-98% 13C; U-98% 15N] EspFu-R47-3, 0.9 mM IRTKS-SH3-4	93% H2O/7% D2O	50	7.0	AMBIENT	298
11	3D HNCACB	0.48 mM [U-98% 13C; U-98% 15N] IRTKS-SH3-1, 0.48 mM EspFu-R47-2	93% H2O/7% D2O	50	7.0	AMBIENT	298
12	3D HNCACB	0.9 mM [U-98% 13C; U-98% 15N] EspFu-R47-3, 0.9 mM IRTKS-SH3-4	93% H2O/7% D2O	50	7.0	AMBIENT	298
13	3D CBCA(CO)NH	0.48 mM [U-98% 13C; U-98% 15N] IRTKS-SH3-1, 0.48 mM EspFu-R47-2	93% H2O/7% D2O	50	7.0	AMBIENT	298
14	3D CBCA(CO)NH	0.9 mM [U-98% 13C; U-98% 15N] EspFu-R47-3, 0.9 mM IRTKS-SH3-4	93% H2O/7% D2O	50	7.0	AMBIENT	298
15	3D HBHA(CO)NH	0.48 mM [U-98% 13C; U-98% 15N] IRTKS-SH3-1, 0.48 mM EspFu-R47-2	93% H2O/7% D2O	50	7.0	AMBIENT	298
16	3D HBHA(CO)NH	0.9 mM [U-98% 13C; U-98% 15N] EspFu-R47-3, 0.9 mM IRTKS-SH3-4	93% H2O/7% D2O	50	7.0	AMBIENT	298
17	3D C(CO)NH	0.48 mM [U-98% 13C; U-98% 15N] IRTKS-SH3-1, 0.48 mM EspFu-R47-2	93% H2O/7% D2O	50	7.0	AMBIENT	298
18	3D C(CO)NH	0.9 mM [U-98% 13C; U-98% 15N] EspFu-R47-3, 0.9 mM IRTKS-SH3-4	93% H2O/7% D2O	50	7.0	AMBIENT	298
19	3D H(CCO)NH	0.48 mM [U-98% 13C; U-98% 15N] IRTKS-SH3-1, 0.48 mM EspFu-R47-2	93% H2O/7% D2O	50	7.0	AMBIENT	298
20	3D H(CCO)NH	0.9 mM [U-98% 13C; U-98% 15N] EspFu-R47-3, 0.9 mM IRTKS-SH3-4	93% H2O/7% D2O	50	7.0	AMBIENT	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	800
2	Varian	INOVA	600

NMR Refinement
Method	Details	Software
molecular dynamics, TORSION ANGLE DYNAMICS		Sparky

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	200
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	chemical shift assignment	Sparky	3.110	Goddard
2	structure solution	CYANA_2.1	2.1	Guntert, Mumenthaler and Wuthrich
3	refinement	Amber	8.0	Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, and Kollm

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.