Experiment: 5MMU

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.8 mM [U-99% 15N] Mal d 1, 10 mM sodium phosphate, 11.2 mM L-ascorbic acid	91% H2O/9% D2O		6.9	960 mbar	298	Agilent Direct Drive 500
2	2D 1H-15C HSQC	0.5 mM [U-13C; U-15N] Mal d 1, 10 mM sodium phosphate, 7 mM L-ascorbic acid	91% H2O/9% D2O		6.9	960 mbar	298	Agilent Direct Drive 500
3	3D HNCO	0.5 mM [U-13C; U-15N] Mal d 1, 10 mM sodium phosphate, 7 mM L-ascorbic acid	91% H2O/9% D2O		6.9	960 mbar	298	Agilent Direct Drive 500
4	3D HNCACB	0.5 mM [U-13C; U-15N] Mal d 1, 10 mM sodium phosphate, 7 mM L-ascorbic acid	91% H2O/9% D2O		6.9	960 mbar	298	Agilent Direct Drive 500
5	3D CBCA(CO)NH	0.5 mM [U-13C; U-15N] Mal d 1, 10 mM sodium phosphate, 7 mM L-ascorbic acid	91% H2O/9% D2O		6.9	960 mbar	298	Agilent Direct Drive 500
8	3D HCCH-TOCSY	0.5 mM [U-13C; U-15N] Mal d 1, 10 mM sodium phosphate, 7 mM L-ascorbic acid	91% H2O/9% D2O		6.9	960 mbar	298	Bruker Avance II+ 600
7	3D (H)CC(CO)NH-TOCSY	0.5 mM [U-13C; U-15N] Mal d 1, 10 mM sodium phosphate, 7 mM L-ascorbic acid	91% H2O/9% D2O		6.9	960 mbar	298	Bruker Avance II+ 600
6	3D 1H-15N TOCSY	0.8 mM [U-99% 15N] Mal d 1, 10 mM sodium phosphate, 11.2 mM L-ascorbic acid	91% H2O/9% D2O		6.9	960 mbar	298	Bruker Avance II+ 600
10	3D 1H-13N NOESY	0.8 mM [U-99% 15N] Mal d 1, 10 mM sodium phosphate, 11.2 mM L-ascorbic acid	91% H2O/9% D2O		6.9	960 mbar	298	Agilent Direct Drive 500
9	3D 1H-13C NOESY	0.5 mM [U-13C; U-15N] Mal d 1, 10 mM sodium phosphate, 7 mM L-ascorbic acid	91% H2O/9% D2O		6.9	960 mbar	298	Agilent Direct Drive 500

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Agilent	Direct Drive	500
2	Bruker	Avance II+	600

NMR Refinement
Method	Details	Software
simulated annealing		Amber

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (target function)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	Amber		Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman
2	structure calculation	Xplor-NIH	2.42	Schwieters, Kuszewski, Tjandra and Clore
3	chemical shift assignment	CcpNmr Analysis		CCPN
4	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax

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.