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BMRB: 25069

2MRD

Solution structure of human Ca2+-loaded S100A4 cys-free mutant

Authors

Cho, C., Hung, K., Yu, C.

Assembly

human Ca2+-loaded S100A4 cys-free mutant

Entity

1. human Ca2+-loaded S100A4 cys-free mutant (polymer, Thiol state: not present), 101 monomers, 11664.14 × 2 Da Detail

MASPLEKALD VMVSTFHKYS GKEGDKFKLN KSELKELLTR ELPSFLGKRT DEAAFQKLMS NLDSNRDNEV DFQEYSVFLS SIAMMSNEFF EGFPDKQPRK K

Total weight

23328.28 Da

Max. entity weight

11664.14 Da

Source organism

Homo sapiens

Exptl. method

solution NMR

Refine. method

torsion angle dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 99.0 %, Completeness: 86.0 %, Completeness (bb): 96.8 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	86.0 % (1059 of 1232)	85.1 % (554 of 651)	84.5 % (402 of 476)	98.1 % (103 of 105)
Backbone	96.8 % (579 of 598)	93.6 % (189 of 202)	98.7 % (295 of 299)	97.9 % (95 of 97)
Sidechain	78.9 % (577 of 731)	81.5 % (366 of 449)	74.1 % (203 of 274)	100.0 % (8 of 8)
Aromatic	0.0 % (0 of 110)	0.0 % (0 of 55)	0.0 % (0 of 55)
Methyl	97.5 % (78 of 80)	97.5 % (39 of 40)	97.5 % (39 of 40)

1. S100A4

MASPLEKALD VMVSTFHKYS GKEGDKFKLN KSELKELLTR ELPSFLGKRT DEAAFQKLMS NLDSNRDNEV DFQEYSVFLS SIAMMSNEFF EGFPDKQPRK K

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6

#	Name	Isotope labeling	Concentration
1	S100A4	[U-100% 13C; U-100% 15N]	1 mM
2	TRIS	natural abundance	16 mM
3	sodium chloride	natural abundance	8 mM
4	calcium chloride	natural abundance	6 mM
5	EDTA	natural abundance	0.1 mM
6	sodium azide	natural abundance	0.34 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: -0.07 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: -0.07 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: 0.13 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: -0.03 ppm, Outliers: 4 Detail

Protein Blocks Logo

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

Release date

2015-07-12

Citation

The solution structure of human calcium-bound S100A4 mutated at four cysteine loci
Cho, C., Hung, K., Gorja, D.R., Yu, C.
J. Biomol. NMR (2015), 62, 233-238, PubMed 25855140 , DOI 10.1007/s10858-015-9927-6 , Abstract

Related entities 1. human Ca2+-loaded S100A4 cys-free mutant, : 1 : 17 : 227 entities Detail

Interaction partners 1. human Ca2+-loaded S100A4 cys-free mutant, : 25 interactors Detail

More details for 25 interactors identified by 10 citations

Experiments performed 14 experiments Detail

1 2D 1H-15N HSQC