8ONG

Structure of the endothelial monocyte activating polypeptide II (EMAP II) in solution

SOLUTION NMR - SOLUTION SCATTERING

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.7 mM [U-13C; U-15N] EMAP II	90% H2O/10% D2O	50 mM	8.0	1 bar	298	Agilent VNMRS 800
2	3D HNCO	0.7 mM [U-13C; U-15N] EMAP II	90% H2O/10% D2O	50 mM	8.0	1 bar	298	Agilent VNMRS 800
3	3D HN(CO)CA	0.7 mM [U-13C; U-15N] EMAP II	90% H2O/10% D2O	50 mM	8.0	1 bar	298	Agilent VNMRS 800
4	3D HNCA	0.7 mM [U-13C; U-15N] EMAP II	90% H2O/10% D2O	50 mM	8.0	1 bar	298	Agilent VNMRS 800
5	3D CBCA(CO)NH	0.7 mM [U-13C; U-15N] EMAP II	90% H2O/10% D2O	50 mM	8.0	1 bar	298	Agilent VNMRS 800
6	3D HNCACB	0.7 mM [U-13C; U-15N] EMAP II	90% H2O/10% D2O	50 mM	8.0	1 bar	298	Agilent VNMRS 800
7	4D HNCOCA NUS	0.7 mM [U-13C; U-15N] EMAP II	90% H2O/10% D2O	50 mM	8.0	1 bar	298	Agilent VNMRS 700
8	4D HNCACO NUS	0.7 mM [U-13C; U-15N] EMAP II	90% H2O/10% D2O	50 mM	8.0	1 bar	298	Agilent VNMRS 700
9	4D HCCH-TOCSY	0.7 mM [U-13C; U-15N] EMAP II	90% H2O/10% D2O	50 mM	8.0	1 bar	298	Agilent VNMRS 700
10	3D 1H-15N NOESY	0.7 mM [U-13C; U-15N] EMAP II	90% H2O/10% D2O	50 mM	8.0	1 bar	298	Agilent VNMRS 800
11	3D 1H-13C NOESY aliphatic	0.7 mM [U-13C; U-15N] EMAP II	90% H2O/10% D2O	50 mM	8.0	1 bar	298	Agilent VNMRS 800
12	3D C(CO)NH	0.7 mM [U-13C; U-15N] EMAP II	90% H2O/10% D2O	50 mM	8.0	1 bar	298	Agilent VNMRS 800
13	3D HCCH-TOCSY	0.7 mM [U-13C; U-15N] EMAP II	90% H2O/10% D2O	50 mM	8.0	1 bar	298	Varian INOVA 500

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Agilent	VNMRS	800
3	Agilent	VNMRS	700
2	Varian	INOVA	500

NMR Refinement
Method	Details	Software
molecular dynamics	molecular dynamic in water box	VnmrJ

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	200
Conformers Submitted Total Number	19
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	VnmrJ		Agilent Inc.
2	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3	chemical shift assignment	NMRFAM-SPARKY		Lee W, Tonelli M & Markley JL
4	structure calculation	CYANA		Guntert, Mumenthaler and Wuthrich
5	refinement	YASARA		Krieger E, KoraimannG & VriendG
6	peak picking	NMRFAM-SPARKY		Lee W, Tonelli M & Markley JL

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.