2RPS | pdb_00002rps

Solution structure of a novel insect chemokine isolated from integument

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1-3 mM [U-15N] protein, 0.010 mM DSS	90% H2O/10% D2O	0	5.1	ambient	303
2	2D 1H-1H TOCSY	1-3 mM protein, 0.010 mM DSS	90% H2O/10% D2O	0	5.1	ambient	303
3	2D DQF-COSY	1-3 mM protein, 0.010 mM DSS	90% H2O/10% D2O	0	5.1	ambient	303
4	2D 1H-1H NOESY	1-3 mM protein, 0.010 mM DSS	90% H2O/10% D2O	0	5.1	ambient	303
5	3D 1H-15N NOESY	1-3 mM [U-15N] protein, 0.010 mM DSS	90% H2O/10% D2O	0	5.1	ambient	303
6	3D 1H-15N TOCSY	1-3 mM [U-15N] protein, 0.010 mM DSS	90% H2O/10% D2O	0	5.1	ambient	303
7	3D HNHA	1-3 mM [U-15N] protein, 0.010 mM DSS	90% H2O/10% D2O	0	5.1	ambient	303

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

NMR Refinement
Method	Details	Software
DGSA-distance geometry simulated annealing		Sparky

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (minimized average structure)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	chemical shift assignment	Sparky		Goddard
2	data analysis	MOLMOL		Koradi, Billeter and Wuthrich
3	structure solution	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
4	data analysis	ProcheckNMR		Laskowski and MacArthur
5	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
6	data analysis	NMRDraw		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
7	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read

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.