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BMRB: 16033

2KAX

Solution structure and dynamics of S100A5 in the apo states

Authors

Bertini, I., Das Gupta, S., Hu, X., Karavelas, T., Luchinat, C., Parigi, G., Yuan, J.

Assembly

S100A5

Entity

1. S100A5 (polymer, Thiol state: all free), 92 monomers, 10744.30 × 2 Da Detail

METPLEKALT TMVTTFHKYS GREGSKLTLS RKELKELIKK ELCLGEMKES SIDDLMKSLD KNSDQEIDFK EYSVFLTMLC MAYNDFFLED NK

Total weight

21488.6 Da

Max. entity weight

10744.3 Da

Source organism

Escherichia coli

Exptl. method

solution NMR

Refine. method

torsion angle dynamics

Data set

assigned_chemical_shifts, heteronucl_NOEs, heteronucl_T1_relaxation, heteronucl_T2_relaxation

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 94.2 %, Completeness (bb): 98.2 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	94.2 % (1054 of 1119)	96.9 % (569 of 587)	89.9 % (393 of 437)	96.8 % (92 of 95)
Backbone	98.2 % (540 of 550)	97.8 % (182 of 186)	98.5 % (269 of 273)	97.8 % (89 of 91)
Sidechain	91.6 % (603 of 658)	96.5 % (387 of 401)	84.2 % (213 of 253)	75.0 % (3 of 4)
Aromatic	41.0 % (32 of 78)	82.1 % (32 of 39)	0.0 % (0 of 39)
Methyl	100.0 % (90 of 90)	100.0 % (45 of 45)	100.0 % (45 of 45)

1. S100A5

METPLEKALT TMVTTFHKYS GREGSKLTLS RKELKELIKK ELCLGEMKES SIDDLMKSLD KNSDQEIDFK EYSVFLTMLC MAYNDFFLED NK

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-100% 15N]		0.4 mM
2	NaCl	natural abundance		100 mM

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
3	entity	[U-100% 13C; U-100% 15N]		0.4 mM
4	NaCl	natural abundance		100 mM

LACS Plot; CA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	dioxane	methyl carbon	69.46 ppm	external	direct	1.0
¹H	DSS	methyl protons	0.0 ppm	external	direct	1.0
¹⁵N	DSS	methyl protons	0.0 ppm	external	indirect	0.1023291

Referencing offset: -1.83 ppm, Outliers: 1 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	dioxane	methyl carbon	69.46 ppm	external	direct	1.0
¹H	DSS	methyl protons	0.0 ppm	external	direct	1.0
¹⁵N	DSS	methyl protons	0.0 ppm	external	indirect	0.1023291

Referencing offset: -1.83 ppm, Outliers: 1 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	dioxane	methyl carbon	69.46 ppm	external	direct	1.0
¹H	DSS	methyl protons	0.0 ppm	external	direct	1.0
¹⁵N	DSS	methyl protons	0.0 ppm	external	indirect	0.1023291

Referencing offset: 0.08 ppm, Outliers: 1 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	dioxane	methyl carbon	69.46 ppm	external	direct	1.0
¹H	DSS	methyl protons	0.0 ppm	external	direct	1.0
¹⁵N	DSS	methyl protons	0.0 ppm	external	indirect	0.1023291

Referencing offset: 0.5 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 31 models in PDB: 2KAX, Strand ID: A, B Detail

Heteronucl. T₁

67 T₁ values in 1 lists
Coherence Sz, Field strength (¹H) 700.13 MHz, Pressure 1 atm, Temperature 298 K, pH 6.5 Detail

Heteronucl. T₂

67 T₂ values in 1 lists
Coherence S(+,-), Field strength (¹H) 700.13 MHz, Pressure 1 atm, Temperature 298 K, pH 6.5 Detail

Heteronucl. NOE

76 NOE values in 1 lists
Value type peak height, Field strength (¹H) 700.13 MHz, Pressure 1 atm, Temperature 298 K, pH 6.5 Detail

Heteronucl. T₁/T₂

67 T₁/T₂ values in 1 lists
Field strength (¹H) 700.13 MHz, Pressure 1 atm, Temperature 298 K, pH 6.5 Detail

Release date

2009-06-23

Citation

Solution structure and dynamics of S100A5 in the apo and Ca2+-bound states
Bertini, I., Das Gupta, S., Hu, X., Karavelas, T., Luchinat, C., Parigi, G., Yuan, J.
J. Biol. Inorg. Chem. (2009), 14, 1097-1107, PubMed 19536568 , DOI 10.1007/s00775-009-0553-1 , Abstract

Entries sharing articles BMRB: 1, Swiss-Prot: 1 entries Detail

  BMRB: 16034 released on 2009-06-23
    Title Solution structure and dynamics of S100A5 in the Ca2+ -bound states
  Swiss-Prot: P33763 released on 1994-02-01
    Title S10A5_HUMAN Entity Protein S100-A5

Related entities 1. S100A5, : 1 : 4 : 1 : 245 entities Detail

Interaction partners 1. S100A5, : 1 interactors Detail

More details for 1 interactors identified by 1 citations

Experiments performed 14 experiments Detail

1 2D 1H-15N HSQC