1XS3

Solution Structure Analysis of the XC975 protein

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_15N-separated_NOESY	2mM XC975 15N,13C; 20mM phosphate buffer, 90% H2O, 10% D2O	90% H2O/10% D2O	100	6.8	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	UNITY	800

NMR Refinement
Method	Details	Software
distance geometry simulated annealing molecular dynamics		VNMR

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	6 (fewest violations)

Additional NMR Experimental Information
Details	This structure was determined using many 2D and 3D homonuclear and heternuclear techniques.

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	VNMR	6.3	Chin, Ko-Hsin
2	processing	NMRPipe	newest	Chin, Ko-Hsin
3	structure solution	CYANA	2.0	Lin, Fu-Yang
4	data analysis	CNS	newest	Lin, Fu-Yang
5	refinement	CYANA	2.0	Lin, Fu-Yang

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.