Experiment: 1PFJ

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D NOESY	1.5mM P62; 20mM deuterated TRIS; 90% H2O, 10% D2O	90% H2O/10% D2O	20mM	7.4	ambient	293
2	3D_13C-separated_NOESY	1.5mM P62 U-15N,13C; 20mM deuterated TRIS; 90% H2O, 10% D2O	90% H2O/10% D2O	20mM	7.4	ambient	293
3	3D_15N-separated_NOESY	1.2mM P62 U-15N; 20mM deuterated TRIS; 90% H2O, 10% D2O	90% H2O/10% D2O	20mM	7.4	ambient	293
4	HNHA	1.2mM P62 U-15N; 20mM deuterated TRIS; 90% H2O, 10% D2O	90% H2O/10% D2O	20mM	7.4	ambient	293
5	IPAP-[1H-15N] HSQC	0.9mM P62 U-15N; 20mM deuterated TRIS + 26ug C12E6/hexanol; 90% H2O, 10% D2O	90% H2O, 10% D2O; 26 ug C12E6/hexanol	20mM	7.4	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	600
2	Bruker	DRX	500

NMR Refinement
Method	Details	Software
simulated annealing	total NOE restraints: 1944 dihedral angle restraints: 148 hydrogen bonds: 35 Residual Dipolar coupling: 76	X-PLOR

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	60
Conformers Submitted Total Number	19
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	X-PLOR	NIH	Brunger
2	structure solution	CNS	1.0	Brunger

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.