Experiment: 2KXG

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.6mM [U-98% 13C; U-98% 15N] SQAPI-1	90% H2O/10% D2O		3	ambient	323
2	2D 1H-13C HSQC	0.6mM [U-98% 13C; U-98% 15N] SQAPI-1	90% H2O/10% D2O		3	ambient	323
3	2D 1H-1H NOESY	0.6mM [U-98% 13C; U-98% 15N] SQAPI-1	90% H2O/10% D2O		3	ambient	323
4	3D HNCACB	0.6mM [U-98% 13C; U-98% 15N] SQAPI-1	90% H2O/10% D2O		3	ambient	323
5	3D HNCA	0.6mM [U-98% 13C; U-98% 15N] SQAPI-1	90% H2O/10% D2O		3	ambient	323
6	3D HNCO	0.6mM [U-98% 13C; U-98% 15N] SQAPI-1	90% H2O/10% D2O		3	ambient	323
7	3D HN(CA)CO	0.6mM [U-98% 13C; U-98% 15N] SQAPI-1	90% H2O/10% D2O		3	ambient	323
8	3D HN(COCA)CB	0.6mM [U-98% 13C; U-98% 15N] SQAPI-1	90% H2O/10% D2O		3	ambient	323
9	3D HCCCONH TOCSY	0.6mM [U-98% 13C; U-98% 15N] SQAPI-1	90% H2O/10% D2O		3	ambient	323
10	3D HBHA(CO)NH	0.6mM [U-98% 13C; U-98% 15N] SQAPI-1	90% H2O/10% D2O		3	ambient	323
11	3D HCCH-TOCSY	0.6mM [U-98% 13C; U-98% 15N] SQAPI-1	90% H2O/10% D2O		3	ambient	323
12	2D (HB)CB(CGCD)HD	0.6mM [U-98% 13C; U-98% 15N] SQAPI-1	90% H2O/10% D2O		3	ambient	323
13	2D (HB)CB(CGCDCE)HE	0.6mM [U-98% 13C; U-98% 15N] SQAPI-1	90% H2O/10% D2O		3	ambient	323
14	3D 1H-13C NOESYHSQC	0.6mM [U-98% 13C; U-98% 15N] SQAPI-1	90% H2O/10% D2O		3	ambient	323
15	3D 1H-15N NOESYHSQC	0.6mM [U-98% 13C; U-98% 15N] SQAPI-1	90% H2O/10% D2O		3	ambient	323

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	700

NMR Refinement
Method	Details	Software
torsion angle dynamics, simulated annealing, simulated annealing	beginning with extended conformer, beginning with folded structure using Cartesian dynamics, final refinement using Cartesian dynamics in a layer of TIP3 water molecules	TopSpin

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	TopSpin	2.0	Bruker Biospin
2	data analysis	XEASY	1.4	Bartels et al.
3	refinement	CNS

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.