2KQL | pdb_00002kql

Maurocalcine in D configuration from Scorpio maurus palmatus

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-1H NOESY	4 mg/mL D-MAUROCALCINE	90% H2O/10% D2O		7.0	ambient	300
2	2D 1H-1H TOCSY	4 mg/mL D-MAUROCALCINE	90% H2O/10% D2O		7.0	ambient	300
3	2D 1H-1H COSY	4 mg/mL D-MAUROCALCINE	90% H2O/10% D2O		7.0	ambient	300
4	2D 1H-1H NOESY	4 mg/mL D-MAUROCALCINE	100% D2O		7.0	ambient	300

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	600
2	Bruker	AVANCE	500

NMR Refinement
Method	Details	Software
simulated annealing		CYANA

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (fewest violations)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	CYANA	2.1	Guntert, P. et al.
2	refinement	X-PLOR NIH	2.21	Schwieters, C.D. et al.
3	chemical shift assignment	NMRView	5.2.2.01	Johnson, B. et al.
4	processing	NMRPipe		Delaglio, F. et al.
5	collection	TopSpin	2.0	Bruker Biospin

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.