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BMRB: 16034

2KAY

Solution structure and dynamics of S100A5 in the Ca2+ -bound 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

2. CA (non-polymer), 40.078 Da

Total weight

21528.678 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: 94.6 %, Completeness (bb): 98.5 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	94.6 % (1059 of 1119)	97.1 % (570 of 587)	90.6 % (396 of 437)	97.9 % (93 of 95)
Backbone	98.5 % (542 of 550)	98.4 % (183 of 186)	98.9 % (270 of 273)	97.8 % (89 of 91)
Sidechain	92.1 % (606 of 658)	96.5 % (387 of 401)	85.0 % (215 of 253)	100.0 % (4 of 4)
Aromatic	43.6 % (34 of 78)	79.5 % (31 of 39)	7.7 % (3 of 39)
Methyl	98.9 % (89 of 90)	97.8 % (44 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: 0.96 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: 0.96 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: 0.1 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: 0.4 ppm, Outliers: 1 Detail

Protein Blocks Logo

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

Heteronucl. T₁

69 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

69 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

69 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

68 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

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