Experiment: 1XQ8

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	HNCO-QJ	0.5 MM ALPHA-SYNUCLEIN 2H, 13C, 15N		115	7.4	1 atm	298.2
2	HN(CO)CA-QJ	0.5 MM ALPHA-SYNUCLEIN 2H, 13C, 15N		115	7.4	1 atm	298.2
3	HNCO-JNH	0.5 MM ALPHA-SYNUCLEIN 2H, 13C, 15N		115	7.4	1 atm	298.2

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	600
2	Bruker	DRX	800

NMR Refinement
Method	Details	Software
MOLECULAR FRAGMENT REPLACEMENT, SIMULATED ANNEALING	PLEASE NOTE THAT LARGE AMPLITUDE DYNAMICS ARE PRESENT IN THIS SYSTEM, DESCRIBED IN THE PRIMARY CITATION, AND THE REPORTED STRUCTURE MERELY REPRESENTS THE EFFECTIVE AVERAGE CONFORMATION OF THE MOLECULE.	X-PLOR

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

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	X-PLOR	2.9.5	BRUNGER
2	structure solution	X-PLOR	2.9.5

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.