Experiment: 2MIM

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-98% 13C; U-98% 15N] protein-1	90% H2O/10% D2O	0.3	7.6	ambient	293
2	3D HN(COCA)CB	0.5 mM [U-100% 13C; U-100% 15N; U-80% 2H] protein-2	90% H2O/10% D2O	0.3	7.6	ambient	293
3	3D HNCACB	0.5 mM [U-100% 13C; U-100% 15N; U-80% 2H] protein-2	90% H2O/10% D2O	0.3	7.6	ambient	293
4	3D H(CCO)NH	0.5 mM [U-98% 13C; U-98% 15N] protein-1	90% H2O/10% D2O	0.3	7.6	ambient	293
5	3D HNCA	0.5 mM [U-98% 13C; U-98% 15N] protein-1	90% H2O/10% D2O	0.3	7.6	ambient	293
6	3D HNCO	0.5 mM [U-98% 13C; U-98% 15N] protein-1	90% H2O/10% D2O	0.3	7.6	ambient	293
7	3D HN(CO)CA	0.5 mM [U-100% 13C; U-100% 15N; U-80% 2H] protein-2	90% H2O/10% D2O	0.3	7.6	ambient	293
8	3D 1H-13C NOESY aliphatic	0.5 mM [U-98% 13C; U-98% 15N] protein-1	90% H2O/10% D2O	0.3	7.6	ambient	293
9	3D 1H-13C NOESY aromatic	0.5 mM [U-98% 13C; U-98% 15N] protein-1	90% H2O/10% D2O	0.3	7.6	ambient	293
10	3D 1H-15N NOESY	0.5 mM [U-98% 13C; U-98% 15N] protein-1	90% H2O/10% D2O	0.3	7.6	ambient	293

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

NMR Refinement
Method	Details	Software
simulated annealing		TOPSPIN

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

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TOPSPIN		Bruker Biospin
2	processing	TOPSPIN		Bruker Biospin
3	data analysis	XEASY		Bartels et al.
4	structure solution	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
5	refinement	CNS

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.