1D2L

NMR SOLUTION STRUCTURE OF COMPLEMENT-LIKE REPEAT CR3 FROM THE LOW DENSITY LIPOPROTEIN RECEPTOR-RELATED PROTEIN (LRP). EVIDENCE FOR SPECIFIC BINDING TO THE RECEPTOR BINDING DOMAIN OF HUMAN ALPHA-2 MACROGLOBULIN

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_15N-SEPARATED TOCSY	2 MM CR3 U-15N,13C 20 MM NA-D3-ACETATE PH 5.5 10 MM CACL 90% H2O, 10% D2O		20 mM NA-D3-ACETATE, 10 mM CACL2	5.5	AMBIENT	298
2	3D_13C-SEPARATED TOCSY	2 MM CR3 U-15N,13C 20 MM NA-D3-ACETATE PH 5.5 10 MM CACL 90% H2O, 10% D2O		20 mM NA-D3-ACETATE, 10 mM CACL2	5.5	AMBIENT	298
3	3D_15N-SEPARATED_NOESY	2 MM CR3 U-15N,13C 20 MM NA-D3-ACETATE PH 5.5 10 MM CACL 90% H2O, 10% D2O		20 mM NA-D3-ACETATE, 10 mM CACL2	5.5	AMBIENT	298
4	3D_13C-SEPARATED_NOESY	2 MM CR3 U-15N,13C 20 MM NA-D3-ACETATE PH 5.5 10 MM CACL 90% H2O, 10% D2O		20 mM NA-D3-ACETATE, 10 mM CACL2	5.5	AMBIENT	298
5	HBHA(CO)NH	2 MM CR3 U-15N,13C 20 MM NA-D3-ACETATE PH 5.5 10 MM CACL 90% H2O, 10% D2O		20 mM NA-D3-ACETATE, 10 mM CACL2	5.5	AMBIENT	298
6	CBCA(CO)NH	2 MM CR3 U-15N,13C 20 MM NA-D3-ACETATE PH 5.5 10 MM CACL 90% H2O, 10% D2O		20 mM NA-D3-ACETATE, 10 mM CACL2	5.5	AMBIENT	298

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

NMR Refinement
Method	Details	Software
MOLECULAR DYNAMICS ENERGY MINIMIZATION	THE STRUCTURES ARE BASED ON 602 NOE CONSTRAINTS, 9 DISTANCE CONSTRAINTS FOR THE CALCIUM BINDING SITE, 3 DISULFIDE BRIDGES, 10 HYDROGEN BONDS AND FIVE DIHEDRAL ANGLE CONSTRAINTS.	SYBYL

NMR Ensemble Information
Conformer Selection Criteria	STRUCTURES WITH THE LEAST RESTRAINT VIOLATIONS,STRUCTURES WITH THE LOWEST ENERGY
Conformers Calculated Total Number	40
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Additional NMR Experimental Information
Details	THE STRUCTURE WAS DETERMINED USING TRIPLE-RESONANCE NMR SPECTROSCOPY. 20 STRUCTURES IN THE DEPOSITION WERE FITTED BY FITTING STRUCTURES 2-20 TO THE FIRST, USING PROFIT V1.8 (MCLACHLAN, A. D., 1982 ACTA. CRYST.A38, 871-3) AS IMPLEMENTED IN THE PROGRAM PROFIT (MARTIN, A. C. R.,HTTP:// WWW.BIOCHEM.UCL.AC.UK/~MARTIN/PROGRAMS/#PROFIT)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	SYBYL	6.3	TRIPOS INC.
2	structure solution	DYANA	1.5	GUNTERT, P., MUMENTHALER, C., AND WUTHRICH, K. (1997) JMB 273, 283-98
3	refinement	Amber	5.0	CASE, D. A., ET AL. (1997) AMBER 5, UNIV. OF CALIFORNIA, SAN FRANCISCO, UNPUBLISHED
4	structure solution	ProFit	1.8	McLachlan, A. D. (1982 Acta. Cryst. A38, 871-3)

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), 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.