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BMRB: 18388

2LRO

Solution structure, dynamics and binding studies of CtCBM11

Authors

Viegas, A., Cabrita, E.J.

Assembly

CtCBM11

Entity

1. CtCBM11 (polymer, Thiol state: all free), 172 monomers, 18944.93 Da Detail

MASAVGEKML DDFEGVLNWG SYSGEGAKVS TKIVSGKTGN GMEVSYTGTT DGYWGTVYSL PDGDWSKWLK ISFDIKSVDG SANEIRFMIA EKSINGVGDG EHWVYSITPD SSWKTIEIPF SSFRRRLDYQ PPGQDMSGTL DLDNIDSIHF MYANNKSGKF VVDNIKLIGA LE

2. CtCBM11, entity CA (non-polymer), 40.078 × 2 Da

Total weight

19025.086 Da

Max. entity weight

18944.93 Da

Source organism

Acetivibrio thermocellus

Exptl. method

solution NMR

Refine. method

molecular dynamics

Data set

assigned_chemical_shifts, heteronucl_NOEs, heteronucl_T1_relaxation, heteronucl_T2_relaxation, order_parameters

Chem. Shift Complete

Sequence coverage: 97.7 %, Completeness: 91.7 %, Completeness (bb): 96.7 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	91.7 % (1795 of 1958)	92.8 % (935 of 1008)	89.2 % (684 of 767)	96.2 % (176 of 183)
Backbone	96.7 % (988 of 1022)	96.1 % (345 of 359)	97.2 % (482 of 496)	96.4 % (161 of 167)
Sidechain	87.7 % (954 of 1088)	90.9 % (590 of 649)	82.5 % (349 of 423)	93.8 % (15 of 16)
Aromatic	68.0 % (140 of 206)	86.4 % (89 of 103)	47.4 % (46 of 97)	83.3 % (5 of 6)
Methyl	92.7 % (152 of 164)	92.7 % (76 of 82)	92.7 % (76 of 82)

1. CtCBM11

MASAVGEKML DDFEGVLNWG SYSGEGAKVS TKIVSGKTGN GMEVSYTGTT DGYWGTVYSL PDGDWSKWLK ISFDIKSVDG SANEIRFMIA EKSINGVGDG EHWVYSITPD SSWKTIEIPF SSFRRRLDYQ PPGQDMSGTL DLDNIDSIHF MYANNKSGKF VVDNIKLIGA LE

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5

#	Name	Isotope labeling	Type	Concentration
1	CtCBM11	[U-13C; U-15N]		1 mM
2	potassium phosphate	natural abundance		0.75 mM

LACS Plot; CA

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

Referencing offset: 2.78 ppm, Outliers: 2 Detail

LACS Plot; CB

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

Referencing offset: 2.78 ppm, Outliers: 2 Detail

LACS Plot; HA

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

Referencing offset: 0.0 ppm, Outliers: 1 Detail

LACS Plot; CO

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

Referencing offset: 3.31 ppm, Outliers: 3 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2LRO, Strand ID: A Detail

Heteronucl. T₁

156 T₁ values in 1 lists
Coherence Iz, Field strength (¹H) 600 MHz, Pressure 1 atm, Temperature 298 K, pH 7.5 Detail

Heteronucl. T₂

156 T₂ values in 1 lists
Coherence I(+,-), Field strength (¹H) 600 MHz, Pressure 1 atm, Temperature 298 K, pH 7.5 Detail

Heteronucl. NOE

156 NOE values in 1 lists
Value type relative intensities, Field strength (¹H) 600 MHz, Pressure 1 atm, Temperature 298 K, pH 7.5 Detail

Heteronucl. T₁/T₂

156 T₁/T₂ values in 1 lists
Field strength (¹H) 600 MHz, Pressure 1 atm, Temperature 298 K, pH 7.5 Detail

Order parameters

156 S² values in 1 lists
Pressure 1 atm, Temperature 298 K, pH 7.5 Detail

Release date

2012-04-17

Citation

Solution structure, dynamics and binding studies of a family 11 carbohydrate-binding module from Clostridium thermocellum (CtCBM11)
Viegas, A., Sardinha, J., Freire, F., Duarte, D.F., Carvalho, A.L., Fontes, C., Romao, M.J., Macedo, A.L., Cabrita, E.J.
Biochem. J. (2013), 451, 289-300, PubMed 23356867 , DOI 10.1042/BJ20120627 , Abstract

Related entities 1. CtCBM11, : 1 : 3 : 1 : 2 entities Detail

Experiments performed 11 experiments Detail

1 2D 1H-15N HSQC