1YCM

Solution Structure of matrix metalloproteinase 12 (MMP12) in the presence of N-Isobutyl-N-[4-methoxyphenylsulfonyl]glycyl hydroxamic acid (NNGH)

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_15N-separated_NOESY	0.9 mM MMP12 U-15N,13C; 10 mM deuterated Tris, 5 mM CaCl2, 0.1 mM ZnCl2, 0.3 M NaCl; 90% H2O, 10% D2O	90% H2O/10% D2O	0.3 M NaCl	7.2	ambient	298
2	3D_13C-separated_NOESY	0.9 mM MMP12 U-15N,13C; 10 mM deuterated Tris, 5 mM CaCl2, 0.1 mM ZnCl2, 0.3 M NaCl; 90% H2O, 10% D2O	90% H2O/10% D2O	0.3 M NaCl	7.2	ambient	298
3	2D NOESY	0.9 mM MMP12 U-15N,13C; 10 mM deuterated Tris, 5 mM CaCl2, 0.1 mM ZnCl2, 0.3 M NaCl; 90% H2O, 10% D2O	90% H2O/10% D2O	0.3 M NaCl	7.2	ambient	298
4	HNHA	0.9 mM MMP12 U-15N,13C; 10 mM deuterated Tris, 5 mM CaCl2, 0.1 mM ZnCl2, 0.3 M NaCl; 90% H2O, 10% D2O	90% H2O/10% D2O	0.3 M NaCl	7.2	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	900
2	Bruker	AVANCE	800
3	Bruker	AVANCE	700
4	Bruker	DRX	500

NMR Refinement
Method	Details	Software
distance geometry, simulated annealing, torsion angle dynamics, residue dipolar couplings		XwinNMR

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	200
Conformers Submitted Total Number	20
Representative Model	20 (lowest energy)

Additional NMR Experimental Information
Details	This structure was determined using distance, dihedral angle and H-bond restraints with residue dipolar coupling restraints

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	XwinNMR	3.1	BRUNGER
2	processing	XwinNMR	3.1	BRUNGER
3	data analysis	XEASY	1.3	Guntert
4	structure solution	DYANA	1.5	Guntert
5	refinement	Amber	6.0	Kollman

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.