Experiment: 2MNI

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-100% 15N] HP_Q4D059, 20 mM sodium phosphate, 50 mM sodium chloride	90% H2O/10% D2O		6.5	ambient	298
2	2D 1H-1H TOCSY	0.5 mM HP_Q4D059, 20 mM sodium phosphate, 50 mM sodium chloride	90% H2O/10% D2O		6.5	ambient	298
3	2D 1H-1H NOESY	0.5 mM HP_Q4D059, 20 mM sodium phosphate, 50 mM sodium chloride	90% H2O/10% D2O		6.5	ambient	298
4	3D CBCA(CO)NH	0.3 mM [U-100% 13C; U-100% 15N] HP_Q4D059, 20 mM sodium phosphate, 50 mM sodium chloride	90% H2O/10% D2O		6.5	ambient	298
5	3D HNCO	0.3 mM [U-100% 13C; U-100% 15N] HP_Q4D059, 20 mM sodium phosphate, 50 mM sodium chloride	90% H2O/10% D2O		6.5	ambient	298
6	3D HNCACB	0.3 mM [U-100% 13C; U-100% 15N] HP_Q4D059, 20 mM sodium phosphate, 50 mM sodium chloride	90% H2O/10% D2O		6.5	ambient	298
7	3D HBHA(CO)NH	0.3 mM [U-100% 13C; U-100% 15N] HP_Q4D059, 20 mM sodium phosphate, 50 mM sodium chloride	90% H2O/10% D2O		6.5	ambient	298
8	3D HCCH-TOCSY	0.3 mM [U-100% 13C; U-100% 15N] HP_Q4D059, 20 mM sodium phosphate, 50 mM sodium chloride	90% H2O/10% D2O		6.5	ambient	298
9	3D 1H-15N NOESY	0.5 mM [U-100% 15N] HP_Q4D059, 20 mM sodium phosphate, 50 mM sodium chloride	90% H2O/10% D2O		6.5	ambient	298
10	3D 1H-15N TOCSY	0.5 mM [U-100% 15N] HP_Q4D059, 20 mM sodium phosphate, 50 mM sodium chloride	90% H2O/10% D2O		6.5	ambient	298
11	3D 1H-13C NOESY aliphatic	0.3 mM [U-100% 13C; U-100% 15N] HP_Q4D059, 20 mM sodium phosphate, 50 mM sodium chloride	90% H2O/10% D2O		6.5	ambient	298
12	3D 1H-13C NOESY aromatic	0.3 mM [U-100% 13C; U-100% 15N] HP_Q4D059, 20 mM sodium phosphate, 50 mM sodium chloride	90% H2O/10% D2O		6.5	ambient	298
13	3D HCCH-COSY	0.3 mM [U-100% 13C; U-100% 15N] HP_Q4D059, 20 mM sodium phosphate, 50 mM sodium chloride	90% H2O/10% D2O		6.5	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	800

NMR Refinement
Method	Details	Software
simulated annealing, torsion angle dynamics, water refinement		Sparky

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
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		Goddard
2	peak picking	Sparky		Goddard
3	data analysis	Sparky		Goddard
4	structure solution	CNSSOLVE		Brunger, Adams, Clore, Gros, Nilges and Read
5	processing	TopSpin		Bruker Biospin
6	collection	TopSpin		Bruker Biospin
7	data analysis	ARIA	1.2	Linge, O'Donoghue and Nilges
8	structure solution	ARIA	1.2	Linge, O'Donoghue and Nilges
9	data analysis	TALOS		Cornilescu, Delaglio and Bax
10	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read

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.