1OH1 | pdb_00001oh1

Solution structure of staphostatin A form Staphylococcus aureus confirms the discovery of a novel class of cysteine proteinase inhibitors.

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	NOESY	1MM		150 MM NACL	7.5	1 atm	300
2	TOCSY	1MM		150 MM NACL	7.5	1 atm	300
3	HSQC	1MM		150 MM NACL	7.5	1 atm	300
4	HNHA	1MM		150 MM NACL	7.5	1 atm	300
5	HNCA	1MM		150 MM NACL	7.5	1 atm	300
6	HBHACOHN	1MM		150 MM NACL	7.5	1 atm	300

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AMX	500
2	Bruker	DRX	600
3	Bruker	DMX	750

NMR Refinement
Method	Details	Software
SIMMULATED ANNEALING		CNS

NMR Ensemble Information
Conformer Selection Criteria	FINAL ENERGY
Conformers Calculated Total Number	200
Conformers Submitted Total Number	20
Representative Model	5 (n/a)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CNS		BRUNGER,ADAMS,CLORE,DELANO,GROS, GROSSE- KUNSTLEVE,JIANG,KUSZEWSKI,NILGES, PANNU,READ, RICE,SIMONSON,WARREN
2	structure solution	CNS

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.