Experiment: 2LS8

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	15N HSQC	1 mM [U-13C; U-15N] C-type lectin, 10 mM sodium acetate, 0.1 mM EDTA, 90% H2O, 10% D2O	90% H2O/10% D2O	10	4.5	1 atm	303
2	15N NOESY-HSQC	1 mM [U-13C; U-15N] C-type lectin, 10 mM sodium acetate, 0.1 mM EDTA, 90% H2O, 10% D2O	90% H2O/10% D2O	10	4.5	1 atm	303
3	13C CT-HSQC	1 mM [U-13C; U-15N] C-type lectin, 10 mM sodium acetate, 0.1 mM EDTA	100% D2O	10	4.5	1 atm	303
4	aromatic 13C CT-HSQC	1 mM [U-13C; U-15N] C-type lectin, 10 mM sodium acetate, 0.1 mM EDTA	100% D2O	10	4.5	1 atm	303
5	13C NOESY-HSQC	1 mM [U-13C; U-15N] C-type lectin, 10 mM sodium acetate, 0.1 mM EDTA	100% D2O	10	4.5	1 atm	303
6	13C aromatic NOESY-HSQC	1 mM [U-13C; U-15N] C-type lectin, 10 mM sodium acetate, 0.1 mM EDTA	100% D2O	10	4.5	1 atm	303
7	HNCO	1 mM [U-13C; U-15N] C-type lectin, 10 mM sodium acetate, 0.1 mM EDTA, 90% H2O, 10% D2O	90% H2O/10% D2O	10	4.5	1 atm	303
8	HNCACO	1 mM [U-13C; U-15N] C-type lectin, 10 mM sodium acetate, 0.1 mM EDTA, 90% H2O, 10% D2O	90% H2O/10% D2O	10	4.5	1 atm	303
9	HNCA	1 mM [U-13C; U-15N] C-type lectin, 10 mM sodium acetate, 0.1 mM EDTA, 90% H2O, 10% D2O	90% H2O/10% D2O	10	4.5	1 atm	303
10	HNCOCA	1 mM [U-13C; U-15N] C-type lectin, 10 mM sodium acetate, 0.1 mM EDTA, 90% H2O, 10% D2O	90% H2O/10% D2O	10	4.5	1 atm	303
11	HNCACB	1 mM [U-13C; U-15N] C-type lectin, 10 mM sodium acetate, 0.1 mM EDTA, 90% H2O, 10% D2O	90% H2O/10% D2O	10	4.5	1 atm	303
12	CBCACONH	1 mM [U-13C; U-15N] C-type lectin, 10 mM sodium acetate, 0.1 mM EDTA, 90% H2O, 10% D2O	90% H2O/10% D2O	10	4.5	1 atm	303

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600
2	Bruker	AVANCE	800

NMR Refinement
Method	Details	Software
simulating annealing	Refinement in a box of water	CCPN

NMR Ensemble Information
Conformer Selection Criteria	20 structures for lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	chemical shift assignment	CCPN	2.1.5	CCPN
2	peak picking	CCPN	2.1.5	CCPN
3	structure solution	CNS	1.21	Brunger, Adams, Clore, Gros, Nilges and Read
4	refinement	CNS	1.21	Brunger, Adams, Clore, Gros, Nilges and Read
5	structure solution	ARIA	2.3	Linge, O'Donoghue and Nilges
6	processing	NMRPipe	5.4	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
7	collection	VnmrJ	2.2D	Varian
8	collection	TopSpin		Bruker Biospin
9	collection	MddNMR	2.0	Orekhov, Jaravine, Kazimierczuk
10	processing	MddNMR	2.0	Orekhov, Jaravine, Kazimierczuk
11	collection	MDDGUI	1.0	Lemak, Gutmanas, Chitayat, Karra, Fares, Sunnerhagen, Arrowsmith
12	processing	MDDGUI	1.0	Lemak, Gutmanas, Chitayat, Karra, Fares, Sunnerhagen, Arrowsmith

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.