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BMRB: 27277

6SO0

1H, 13C and 15N chemical shift assignments for carbohydrate binding module 14 (CBM14)

Authors

Madland, E., Aachmann, F.L.

Assembly

CBM14

Entity

1. CBM14 (polymer, Thiol state: all disulfide bound), 57 monomers, 6194.971 Da Detail

GSPTFCQGKA DGLYPNPRER SSFYSCAAGR LFQQSCPTGL VFSNSCKCCT WNGLVPR

Formula weight

6194.971 Da

Entity Connection

disulfide 3 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS6:SG	1:CYS26:SG
2	disulfide	sing	1:CYS36:SG	1:CYS49:SG
3	disulfide	sing	1:CYS46:SG	1:CYS48:SG

Source organism

Homo sapiens

Exptl. method

solution NMR

Refine. method

molecular dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 93.0 %, Completeness: 81.5 %, Completeness (bb): 89.2 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	81.5 % (520 of 638)	84.1 % (281 of 334)	77.1 % (189 of 245)	84.7 % (50 of 59)
Backbone	89.2 % (296 of 332)	91.3 % (105 of 115)	87.3 % (144 of 165)	90.4 % (47 of 52)
Sidechain	76.2 % (272 of 357)	80.4 % (176 of 219)	71.0 % (93 of 131)	42.9 % (3 of 7)
Aromatic	14.7 % (10 of 68)	26.5 % (9 of 34)	0.0 % (0 of 33)	100.0 % (1 of 1)
Methyl	97.2 % (35 of 36)	100.0 % (18 of 18)	94.4 % (17 of 18)

1. CBM14

GSPTFCQGKA DGLYPNPRER SSFYSCAAGR LFQQSCPTGL VFSNSCKCCT WNGLVPR

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298.1 K, pH 5.5

#	Name	Isotope labeling	Type	Concentration
1	CBM14	[U-98% 15N]		0.15 mM
2	sodium phosphate	natural abundance		50 mM

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298.1 K, pH 5.5

#	Name	Isotope labeling	Type	Concentration
3	CBM14	[U-98% 13C; U-98% 15N]		0.15 mM
4	sodium phosphate	natural abundance		50 mM

Sample #3

Solvent system 100% D2O, Pressure 1 atm, Temperature 298.1 K, pH 5.5

#	Name	Isotope labeling	Type	Concentration
5	CBM14	natural abundance		0.15 mM
6	sodium phosphate	natural abundance		50 mM

LACS Plot; CA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	0.0 ppm	na	indirect	0.2514495
¹H	water	protons	4.75 ppm	internal	direct	1.0
¹⁵N	DSS	methyl protons	0.0 ppm	na	indirect	0.1013291

Referencing offset: -1.27 ppm, Outliers: 1 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	0.0 ppm	na	indirect	0.2514495
¹H	water	protons	4.75 ppm	internal	direct	1.0
¹⁵N	DSS	methyl protons	0.0 ppm	na	indirect	0.1013291

Referencing offset: -1.27 ppm, Outliers: 1 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	0.0 ppm	na	indirect	0.2514495
¹H	water	protons	4.75 ppm	internal	direct	1.0
¹⁵N	DSS	methyl protons	0.0 ppm	na	indirect	0.1013291

Referencing offset: 0.06 ppm, Outliers: 2 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	0.0 ppm	na	indirect	0.2514495
¹H	water	protons	4.75 ppm	internal	direct	1.0
¹⁵N	DSS	methyl protons	0.0 ppm	na	indirect	0.1013291

Referencing offset: 3.28 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 6SO0, Strand ID: A Detail

Release date

2017-10-09

Citation

NMR and Fluorescence Spectroscopies Reveal the Preorganized Binding Site in Family 14 Carbohydrate-Binding Module from Human Chitotriosidase
Madland, E., Crasson, O., Vandevenne, M., Sorlie, M., Aachmann, F.L.
ACS Omega (2019), 4, 21975-21984, PubMed 31891077 , DOI 10.1021/acsomega.9b03043 , Abstract