1LKQ

NMR STRUCTURE OF HUMAN INSULIN MUTANT ILE-A2-GLY, VAL-A3-GLY, HIS-B10-ASP, PRO-B28-LYS, LYS-B29-PRO, 20 STRUCTURES

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D NOESY	1.0 MM GLYA2,A3-DKP- INSULIN; 90% H2O/10% D2O;			7.00	AMBIENT	298.00
2	TOCSY	1.0 MM GLYA2,A3-DKP- INSULIN; 90% H2O/10% D2O;			7.00	AMBIENT	298.00

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600

NMR Refinement
Method	Details	Software
DISTANCE GEOMETRY AND SIMULATED ANNEALING	THE STRUCTURE IS BASED ON A TOTAL OF 390 RESTRAINTS, 325 ARE NOE-DERIVED DISTANCE CONSTRAINTS, 31 DIHEDRAL ANGLE RESTRAINTS, 34 DISTANCE RESTRAINTS FROM HYDROGEN BONDS.	X-PLOR 3.85, DGII INSIGHTII

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	35
Conformers Submitted Total Number	20
Representative Model	1 (n/a)

Additional NMR Experimental Information
Details	THIS STRUCTURE WAS DETERMINED USING STANDARD 2D HOMONUCLEAR TECHNIQUES.

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	X-PLOR 3.85, DGII INSIGHTII	2000	BRUNGER (X-PLOR), MOLECULAR SIMULATIONS INC. (DGII)
2	structure solution	VNMR	6.1B

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.