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BMRB: 18818

2M0R

Solution structure and dynamics of human S100A14

Authors

Bertini, I., Borsi, V., Cerofolini, L., Das Gupta, S., Fragai, M., Luchinat, C.

Assembly

human S100A14

Entity

1. human S100A14 (polymer), 104 monomers, 11661.96 × 2 Da Detail

MGQCRSANAE DAQEFSDVER AIETLIKNFH QYSVEGGKET LTPSELRDLV TQQLPHLMPS NCGLEEKIAN LGSCNDSKLE FRSFWELIGE AAKSVKLERP VRGH

Total weight

23323.92 Da

Max. entity weight

11661.96 Da

Source organism

Homo sapiens

Exptl. method

solution NMR

Refine. method

torsion angle dynamics, molecular dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 98.1 %, Completeness: 81.7 %, Completeness (bb): 95.8 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	81.7 % (979 of 1198)	74.2 % (466 of 628)	89.1 % (409 of 459)	93.7 % (104 of 111)
Backbone	95.8 % (590 of 616)	92.9 % (196 of 211)	97.0 % (296 of 305)	98.0 % (98 of 100)
Sidechain	71.1 % (483 of 679)	64.7 % (270 of 417)	82.5 % (207 of 251)	54.5 % (6 of 11)
Aromatic	20.8 % (15 of 72)	41.7 % (15 of 36)	0.0 % (0 of 35)	0.0 % (0 of 1)
Methyl	95.1 % (97 of 102)	96.1 % (49 of 51)	94.1 % (48 of 51)

1. entity

MGQCRSANAE DAQEFSDVER AIETLIKNFH QYSVEGGKET LTPSELRDLV TQQLPHLMPS NCGLEEKIAN LGSCNDSKLE FRSFWELIGE AAKSVKLERP VRGH

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	human S100A14		0.0 ~ 0.0 mM
2	sodium chloride	natural abundance	100 mM
3	DTT	natural abundance	5 mM
4	MES	natural abundance	30 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: 0.14 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: 0.14 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: -0.09 ppm, Outliers: 2 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: 0.03 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 30 models in PDB: 2M0R, Strand ID: A, B Detail

Release date

2013-01-21

Citation

Solution structure and dynamics of human S100A14
Bertini, I., Borsi, V., Cerofolini, L., Das Gupta, S., Fragai, M., Luchinat, C.
J. Biol. Inorg. Chem. (2013), 18, 183-194, PubMed 23197251 , DOI 10.1007/s00775-012-0963-3 , Abstract

Related entities 1. human S100A14, : 1 : 2 : 32 entities Detail

Interaction partners 1. human S100A14, : 11 interactors Detail

More details for 11 interactors identified by 6 citations

Experiments performed 14 experiments Detail

1 2D 1H-15N HSQC