Experiment: 1XCE

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	DQF-COSY	synthesized by solid phase phosphoramidite methods, phosphate buffer pH 6.8	H2O	100 mM NaCl	6.8	normal	293
2	2D TOCSY	synthesized by solid phase phosphoramidite methods, phosphate buffer pH 6.8	H2O	100 mM NaCl	6.8	normal	293
3	2D NOESY	synthesized by solid phase phosphoramidite methods, phosphate buffer pH 6.8	H2O	100 mM NaCl	6.8	normal	293
4	1H,15N HSQC	synthesized by solid phase phosphoramidite methods, phosphate buffer pH 6.8	H2O	100 mM NaCl	6.8	normal	273
5	31P,1H HETCOR	synthesized by solid phase phosphoramidite methods, phosphate buffer pH 6.8	H2O	100 mM NaCl	6.8	normal	293
6	JR-NOESY	synthesized by solid phase phosphoramidite methods, phosphate buffer pH 6.8	H2O	100 mM NaCl	6.8	normal	273

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

NMR Refinement
Method	Details	Software
simulated annealing, torsion angle dynamics, molecular dynamics		X-PLOR

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	15
Conformers Submitted Total Number	1
Representative Model	1 (lowest energy)

Additional NMR Experimental Information
Details	The structure was determine using standard and non-standard homo- and heteronuclear NMR techniques

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	X-PLOR	2.1	Brunger
2	refinement	XPLOR-NIH	2.9.7	Brunger/Schwieters

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.