Experiment: 6PMG

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	300 nM [U-13C; U-15N] MEX-5	93% H2O/7% D2O	100 mM	6.2	1 atm	294	Varian INOVA 600
2	2D 1H-13C HSQC	300 nM [U-13C; U-15N] MEX-5	93% H2O/7% D2O	100 mM	6.2	1 atm	294	Varian INOVA 600
3	2D 1H-13C HSQC aromatic	300 nM [U-13C; U-15N] MEX-5	93% H2O/7% D2O	100 mM	6.2	1 atm	294	Varian INOVA 600
4	3D HNCO	300 nM [U-13C; U-15N] MEX-5	93% H2O/7% D2O	100 mM	6.2	1 atm	294	Varian INOVA 600
5	3D HN(CO)CA	300 nM [U-13C; U-15N] MEX-5	93% H2O/7% D2O	100 mM	6.2	1 atm	294	Varian INOVA 600
6	3D HNCA	300 nM [U-13C; U-15N] MEX-5	93% H2O/7% D2O	100 mM	6.2	1 atm	294	Varian INOVA 600
7	3D CBCA(CO)NH	300 nM [U-13C; U-15N] MEX-5	93% H2O/7% D2O	100 mM	6.2	1 atm	294	Varian INOVA 600
8	3D HNCACB	300 nM [U-13C; U-15N] MEX-5	93% H2O/7% D2O	100 mM	6.2	1 atm	294	Varian INOVA 600
9	3D 1H-15N NOESY	300 nM [U-13C; U-15N] MEX-5	93% H2O/7% D2O	100 mM	6.2	1 atm	294	Varian INOVA 600
10	3D 1H-13C NOESY aromatic	300 nM [U-13C; U-15N] MEX-5	93% H2O/7% D2O	100 mM	6.2	1 atm	294	Varian INOVA 600
11	3D 1H-13C NOESY	300 nM [U-13C; U-15N] MEX-5	93% H2O/7% D2O	100 mM	6.2	1 atm	294	Varian INOVA 600
12	3D HCCH-TOCSY	300 nM [U-13C; U-15N] MEX-5	93% H2O/7% D2O	100 mM	6.2	1 atm	294	Varian INOVA 600
13	3D HCCH-COSY	300 nM [U-13C; U-15N] MEX-5	93% H2O/7% D2O	100 mM	6.2	1 atm	294	Varian INOVA 600

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

NMR Refinement
Method	Details	Software
simulated annealing		CNS

NMR Ensemble Information
Conformer Selection Criteria	all calculated structures submitted
Conformers Calculated Total Number	10
Conformers Submitted Total Number	20
Representative Model	1 (target function)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
2	structure calculation	CYANA		Guntert, Mumenthaler and Wuthrich
3	chemical shift assignment	Sparky		Goddard
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.