Experiment: 1K91

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	DQF-COSY	5.3 mM CALRETICULIN P-DOMAIN SUBDOMAIN; 25 mM NaCl; 50 mM Sodium Phosphate Buffer;90% H20 10% D2O	90% H20 10% D2O	25 mM NaCl	6.5	ambient	280
2	2D NOESY	5.3 mM CALRETICULIN P-DOMAIN SUBDOMAIN; 25 mM NaCl; 50 mM Sodium Phosphate Buffer;90% H20 10% D2O	90% H20 10% D2O	25 mM NaCl	6.5	ambient	280
3	E-COSY	5.3 mM CALRETICULIN P-DOMAIN SUBDOMAIN; 25 mM NaCl; 50 mM Sodium Phosphate Buffer;90% H20 10% D2O	90% H20 10% D2O	25 mM NaCl	6.5	ambient	280
4	2D TOCSY	5.3 mM CALRETICULIN P-DOMAIN SUBDOMAIN; 25 mM NaCl; 50 mM Sodium Phosphate Buffer;90% H20 10% D2O	90% H20 10% D2O	25 mM NaCl	6.5	ambient	280

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	800
2	Bruker	DRX	750
3	Bruker	DRX	600

NMR Refinement
Method	Details	Software
torsion angle dynamics simulated annealing		XwinNMR

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	XwinNMR	2.6	Bruker
2	structure solution	DYANA	1.82	Guentert
3	refinement	DYANA	1.82	Guentert

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.