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BMRB: 17262

2L51

SOLUTION STRUCTURE OF CALCIUM BOUND S100A16

Authors

Babini, E., Bertini, I., Borsi, V., Calderone, V., Hu, X., Luchinat, C., Parigi, G.

Assembly

Calcium bound S100A16

Entity

1. S100A16 (polymer, Thiol state: all free), 102 monomers, 11670.06 × 2 Da Detail

SDCYTELEKA VIVLVENFYK YVSKYSLVKN KISKSSFREM LQKELNHMLS DTGNRKAADK LIQNLDANHD GRISFDEYWT LIGGITGPIA KLIHEQEQQS SS

2. CA (non-polymer, Thiol state: not present), 40.078 × 4 Da

Total weight

23500.432 Da

Max. entity weight

11670.06 Da

Source organism

Homo sapiens

Exptl. method

solution NMR

Refine. method

distance geometry

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 80.3 %, Completeness (bb): 96.7 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	80.3 % (979 of 1219)	72.0 % (458 of 636)	87.7 % (412 of 470)	96.5 % (109 of 113)
Backbone	96.7 % (590 of 610)	96.6 % (201 of 208)	96.7 % (291 of 301)	97.0 % (98 of 101)
Sidechain	68.7 % (485 of 706)	60.0 % (257 of 428)	81.6 % (217 of 266)	91.7 % (11 of 12)
Aromatic	8.5 % (8 of 94)	8.5 % (4 of 47)	8.7 % (4 of 46)	0.0 % (0 of 1)
Methyl	66.4 % (73 of 110)	32.7 % (18 of 55)	100.0 % (55 of 55)

1. S100A16

SDCYTELEKA VIVLVENFYK YVSKYSLVKN KISKSSFREM LQKELNHMLS DTGNRKAADK LIQNLDANHD GRISFDEYWT LIGGITGPIA KLIHEQEQQS SS

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.5

#	Name	Isotope labeling	Concentration
1	S100A16	[U-100% 13C; U-100% 15N]	0.8 mM
2	H2O	natural abundance	90 %
3	D2O	natural abundance	10 %
4	Ca ions	natural abundance	10 mM
5	KCl	natural abundance	200 mM

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.5

#	Name	Isotope labeling	Concentration
6	S100A16	[U-100% 15N]	0.8 mM
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %
9	Ca ions	natural abundance	10 mM
10	KCl	natural abundance	200 mM

LACS Plot; CA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	dioxane	methyl carbon	69.4 ppm	external	direct	1.0
¹H	TMS	methyl protons	0.0 ppm	external	indirect	1.0
¹⁵N	DSS	methyl protons	0.0 ppm	na	indirect	0.1013291

Referencing offset: 2.54 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	69.4 ppm	external	direct	1.0
¹H	TMS	methyl protons	0.0 ppm	external	indirect	1.0
¹⁵N	DSS	methyl protons	0.0 ppm	na	indirect	0.1013291

Referencing offset: 2.54 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	69.4 ppm	external	direct	1.0
¹H	TMS	methyl protons	0.0 ppm	external	indirect	1.0
¹⁵N	DSS	methyl protons	0.0 ppm	na	indirect	0.1013291

Referencing offset: 0.05 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	69.4 ppm	external	direct	1.0
¹H	TMS	methyl protons	0.0 ppm	external	indirect	1.0
¹⁵N	DSS	methyl protons	0.0 ppm	na	indirect	0.1013291

Referencing offset: 2.26 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 30 models in PDB: 2L51, Strand ID: A, B Detail

Release date

2010-11-14

Citation

Structural characterization of human S100A16, a low-affinity calcium binder
Babini, E., Bertini, I., Borsi, V., Calderone, V., Hu, X., Luchinat, C., Parigi, G.
J. Biol. Inorg. Chem. (2011), 16, 243-256, PubMed 21046186 , DOI 10.1007/s00775-010-0721-3 , Abstract

Related entities 1. S100A16, : 1 : 3 : 1 : 164 entities Detail

Interaction partners 1. S100A16, : 8 interactors Detail

More details for 8 interactors identified by 5 citations

Experiments performed 11 experiments Detail

1 2D 1H-15N HSQC