Experiment: 2P3M

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D NOESY	0.65 MM MJ0056 UNLABELLED MM PHOSPHATE BUFFER; 150 MM NAC 90% H2O,10% D2O; 0.65 MM MJ0056 U-15N; 30 MM PHOSPHATE BUFFER; 150 MM 90% H2O, 10% D2O; 0.65 MM MJ005 15N,13C; 30 MM PHOSPHATE BUFFER 150 MM NACL		150 mM	7.4	AMBIENT	300
2	3D_15N-SEPARATED_ NOESY	0.65 MM MJ0056 UNLABELLED MM PHOSPHATE BUFFER; 150 MM NAC 90% H2O,10% D2O; 0.65 MM MJ0056 U-15N; 30 MM PHOSPHATE BUFFER; 150 MM 90% H2O, 10% D2O; 0.65 MM MJ005 15N,13C; 30 MM PHOSPHATE BUFFER 150 MM NACL		150 mM	7.4	AMBIENT	300
3	3D_NNH_NOESY	0.65 MM MJ0056 UNLABELLED MM PHOSPHATE BUFFER; 150 MM NAC 90% H2O,10% D2O; 0.65 MM MJ0056 U-15N; 30 MM PHOSPHATE BUFFER; 150 MM 90% H2O, 10% D2O; 0.65 MM MJ005 15N,13C; 30 MM PHOSPHATE BUFFER 150 MM NACL		150 mM	7.4	AMBIENT	300
4	HNHA	0.65 MM MJ0056 UNLABELLED MM PHOSPHATE BUFFER; 150 MM NAC 90% H2O,10% D2O; 0.65 MM MJ0056 U-15N; 30 MM PHOSPHATE BUFFER; 150 MM 90% H2O, 10% D2O; 0.65 MM MJ005 15N,13C; 30 MM PHOSPHATE BUFFER 150 MM NACL		150 mM	7.4	AMBIENT	300
5	HNHB	0.65 MM MJ0056 UNLABELLED MM PHOSPHATE BUFFER; 150 MM NAC 90% H2O,10% D2O; 0.65 MM MJ0056 U-15N; 30 MM PHOSPHATE BUFFER; 150 MM 90% H2O, 10% D2O; 0.65 MM MJ005 15N,13C; 30 MM PHOSPHATE BUFFER 150 MM NACL		150 mM	7.4	AMBIENT	300
6	3D_13C-SEPARATED_NOESY	0.65 MM MJ0056 UNLABELLED MM PHOSPHATE BUFFER; 150 MM NAC 90% H2O,10% D2O; 0.65 MM MJ0056 U-15N; 30 MM PHOSPHATE BUFFER; 150 MM 90% H2O, 10% D2O; 0.65 MM MJ005 15N,13C; 30 MM PHOSPHATE BUFFER 150 MM NACL		150 mM	7.4	AMBIENT	300
7	3D_CNH_NOESY	0.65 MM MJ0056 UNLABELLED MM PHOSPHATE BUFFER; 150 MM NAC 90% H2O,10% D2O; 0.65 MM MJ0056 U-15N; 30 MM PHOSPHATE BUFFER; 150 MM 90% H2O, 10% D2O; 0.65 MM MJ005 15N,13C; 30 MM PHOSPHATE BUFFER 150 MM NACL		150 mM	7.4	AMBIENT	300

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DMX	600
2	Bruker	AVANCE	750
3	Bruker	AVANCE	900

NMR Refinement
Method	Details	Software
simulated annealing	STRUCTURE SOLVED USING 839, DISTANCE RESTRAINTS, 56 HBOND RESTRAINTS, 399 DIHEDRAL RESTRAINTS AND 180 J-COUPLING RESTRAINTS.	X-PLOR NIH

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	50
Conformers Submitted Total Number	20
Representative Model	1 (minimized average structure)

Additional NMR Experimental Information
Details	REPRESENTATIVE CONFORMER IS THE REGULARISED AVERAGE STRUCTURE

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	X-PLOR NIH	2.9.4	BRUNGER
2	structure solution	XwinNMR	3.1
3	structure solution	Sparky
4	structure solution	X-PLOR NIH	2.9.4

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 R01GM157729.