1HJ7

NMR study of a pair of LDL receptor Ca2+ binding epidermal growth factor-like domains, 20 structures

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	1H-NOESY	SEE REFERENCES		SEE REFERENCES	6.5		303
2	COSY	SEE REFERENCES		SEE REFERENCES	6.5		303
3	TOCSY	SEE REFERENCES		SEE REFERENCES	6.5		303
4	1H-15N HSQC	SEE REFERENCES		SEE REFERENCES	6.5		303
5	HMQC-J	SEE REFERENCES		SEE REFERENCES	6.5		303
6	HSQC-NOESY	SEE REFERENCES		SEE REFERENCES	6.5		303
7	HSQC-TOCSY	SEE REFERENCES		SEE REFERENCES	6.5		303

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Home-built		600
2	GE	OMEGA	750

NMR Refinement
Method	Details	Software
simulated annealing	REFINEMENT DETAILS CAN BE FOUND IN REFERENCE 1.	X-PLOR

NMR Ensemble Information
Conformer Selection Criteria	NO NOE, 3JHN OR 1JHN CONSTRAINTS VIOLATED BY > 0.5 A, 5 DEGREES OR 2 HERTZ
Conformers Calculated Total Number	280
Conformers Submitted Total Number	20
Representative Model	1 (n/a)

Additional NMR Experimental Information
Details	NOE DISTANCE CONSTRAINTS WERE DERIVED FROM CROSS PEAK INTENSITIES MEASURED IN 1H-HOMONUCLEAR AND 1H-15N HETERONUCLEAR NMR SPECTRA. COUPLING CONSTANTS USED TO DERIVE TORSION ANGLE CONSTRAINTS WERE MEASURED IN A 1H-15N HMQC-J SPECTRUM. SEE REFERENCE 1 FOR DETAILS OF 1JHN CONSTRAINT IMPLEMENTATION.

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	X-PLOR	3.851	BRUNGER STRUCTURAL STATISTICS: FROM EXPERIMENTAL DISTANCE CONSTRAINTS (A) RMS SIGMA DEVIATIONS FROM EXP. RESTRAINTS DEVIATIONS FROM IDEAL GEOMETRY
2	structure solution	X-PLOR

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.