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Found 1 Document (1.724 seconds)

BMRB: 6583

1ZFS

1H, 13C, and 15N NMR Sequence-specific Resonance Assignments for Rat Ca2+-S100A1

Authors

Wright, N.T., Varney, K.M., Ellis, K.C., Gitti, R.K., Zimmer, D.B., Weber, D.J.

Assembly

S100A1 dimer

Entity

1. S100A1 (polymer, Thiol state: all free), 94 monomers, 10574.73 × 2 Da Detail

MGSELETAME TLINVFHAHS GKEGDKYKLS KKELKDLLQT ELSSFKDVQK DADAVDKIMK ELDENGDGEV DFQEFVVLVA ALTVACNNFF WENS

2. CA (non-polymer), 40.078 × 4 Da

Total weight

21309.773 Da

Max. entity weight

10574.73 Da

Source organism

Rattus norvegicus

Exptl. method

NMR

Refine. method

distance geometry simulated annealing (DGSA)

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 79.5 %, Completeness (bb): 83.3 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	79.5 % (870 of 1094)	85.1 % (481 of 565)	70.0 % (298 of 426)	88.3 % (91 of 103)
Backbone	83.3 % (470 of 564)	95.3 % (184 of 193)	70.4 % (195 of 277)	96.8 % (91 of 94)
Sidechain	79.0 % (489 of 619)	79.8 % (297 of 372)	80.7 % (192 of 238)	0.0 % (0 of 9)
Aromatic	11.4 % (10 of 88)	13.6 % (6 of 44)	9.3 % (4 of 43)	0.0 % (0 of 1)
Methyl	95.1 % (97 of 102)	94.1 % (48 of 51)	96.1 % (49 of 51)

1. S100A1

MGSELETAME TLINVFHAHS GKEGDKYKLS KKELKDLLQT ELSSFKDVQK DADAVDKIMK ELDENGDGEV DFQEFVVLVA ALTVACNNFF WENS

Show sample condition

Sample #1

Temperature 310 K, pH 7.2 (±0), Details 0.5-3 mM S100A1, either 15N labeled or 13C, 15N labeled, prepared in H2O with 10% D2O

#	Name	Isotope labeling	Concentration
1	S100A1	[U-13C; U-15N]	0.5 ~ 3.0 mM
2	Calcium		0.0 ~ 0.0 mM
3	d11-Tris		20.0 ~ 40.0 mM
4	CaCl2		20 mM
5	NaN3		0.35 mM
6	NaCl		15.0 ~ 18.0 mM
7	DTT		20.0 ~ 35.0 mM
8	D20		10 %
9	H20		90 %

Sample #2

Temperature 310 K, pH 7.2 (±0), Details 0.5-3 mM S100A1, either 15N labeled or 13C, 15N labeled, prepared in H2O with 10% D2O

#	Name	Isotope labeling	Concentration
10	S100A1	[U-15N]	0.5 ~ 3.0 mM
11	Calcium		0.0 ~ 0.0 mM
12	d11-Tris		20.0 ~ 40.0 mM
13	CaCl2		20 mM
14	NaN3		0.35 mM
15	NaCl		15.0 ~ 18.0 mM
16	DTT		20.0 ~ 35.0 mM
17	D20		10 %
18	H20		90 %

Protein Blocks Logo

Calculated from 19 models in PDB: 1ZFS, Strand ID: A, B Detail

Release date

2005-10-31

Citation

The three-dimensional solution structure of Ca(2+)-bound S100A1 as determined by NMR spectroscopy
Wright, N.T., Varney, K.M., Ellis, K.C., Markowitz, J., Gitti, R.K., Zimmer, D.B., Weber, D.J.
J. Mol. Biol. (2005), 353, 410-426, PubMed 16169012 , DOI 10.1016/j.jmb.2005.08.027 , Abstract

Related entities 1. S100A1, : 1 : 5 : 263 entities Detail

Interaction partners 1. S100A1, : 4 interactors Detail

More details for 4 interactors identified by 1 citations

Experiments performed 9 experiments Detail

1 1H15N_HSQC

Instrument

#1 Model Bruker DMX (600 MHz)

#2 Model Bruker AVANCE (800 MHz)

Sample #1

Temperature 310 K, pH 7.2 (±0), Details 0.5-3 mM S100A1, either 15N labeled or 13C, 15N labeled, prepared in H2O with 10% D2O

#	Name	Isotope labeling	Concentration
1	S100A1	[U-13C; U-15N]	0.5 ~ 3.0 mM
2	Calcium		0.0 ~ 0.0 mM
3	d11-Tris		20.0 ~ 40.0 mM
4	CaCl2		20 mM
5	NaN3		0.35 mM
6	NaCl		15.0 ~ 18.0 mM
7	DTT		20.0 ~ 35.0 mM
8	D20		10 %
9	H20		90 %

Sample #2

Temperature 310 K, pH 7.2 (±0), Details 0.5-3 mM S100A1, either 15N labeled or 13C, 15N labeled, prepared in H2O with 10% D2O

#	Name	Isotope labeling	Concentration
10	S100A1	[U-15N]	0.5 ~ 3.0 mM
11	Calcium		0.0 ~ 0.0 mM
12	d11-Tris		20.0 ~ 40.0 mM
13	CaCl2		20 mM
14	NaN3		0.35 mM
15	NaCl		15.0 ~ 18.0 mM
16	DTT		20.0 ~ 35.0 mM
17	D20		10 %
18	H20		90 %

2 3D 15N_CBCA(CO)NH

Instrument

#1 Model Bruker DMX (600 MHz)

#2 Model Bruker AVANCE (800 MHz)

Sample #1

Temperature 310 K, pH 7.2 (±0), Details 0.5-3 mM S100A1, either 15N labeled or 13C, 15N labeled, prepared in H2O with 10% D2O

#	Name	Isotope labeling	Concentration
1	S100A1	[U-13C; U-15N]	0.5 ~ 3.0 mM
2	Calcium		0.0 ~ 0.0 mM
3	d11-Tris		20.0 ~ 40.0 mM
4	CaCl2		20 mM
5	NaN3		0.35 mM
6	NaCl		15.0 ~ 18.0 mM
7	DTT		20.0 ~ 35.0 mM
8	D20		10 %
9	H20		90 %

Sample #2

Temperature 310 K, pH 7.2 (±0), Details 0.5-3 mM S100A1, either 15N labeled or 13C, 15N labeled, prepared in H2O with 10% D2O

#	Name	Isotope labeling	Concentration
10	S100A1	[U-15N]	0.5 ~ 3.0 mM
11	Calcium		0.0 ~ 0.0 mM
12	d11-Tris		20.0 ~ 40.0 mM
13	CaCl2		20 mM
14	NaN3		0.35 mM
15	NaCl		15.0 ~ 18.0 mM
16	DTT		20.0 ~ 35.0 mM
17	D20		10 %
18	H20		90 %

3 3D 15N_HNCACB

Instrument

#1 Model Bruker DMX (600 MHz)

#2 Model Bruker AVANCE (800 MHz)

Sample #1

Temperature 310 K, pH 7.2 (±0), Details 0.5-3 mM S100A1, either 15N labeled or 13C, 15N labeled, prepared in H2O with 10% D2O

#	Name	Isotope labeling	Concentration
1	S100A1	[U-13C; U-15N]	0.5 ~ 3.0 mM
2	Calcium		0.0 ~ 0.0 mM
3	d11-Tris		20.0 ~ 40.0 mM
4	CaCl2		20 mM
5	NaN3		0.35 mM
6	NaCl		15.0 ~ 18.0 mM
7	DTT		20.0 ~ 35.0 mM
8	D20		10 %
9	H20		90 %

Sample #2

Temperature 310 K, pH 7.2 (±0), Details 0.5-3 mM S100A1, either 15N labeled or 13C, 15N labeled, prepared in H2O with 10% D2O

#	Name	Isotope labeling	Concentration
10	S100A1	[U-15N]	0.5 ~ 3.0 mM
11	Calcium		0.0 ~ 0.0 mM
12	d11-Tris		20.0 ~ 40.0 mM
13	CaCl2		20 mM
14	NaN3		0.35 mM
15	NaCl		15.0 ~ 18.0 mM
16	DTT		20.0 ~ 35.0 mM
17	D20		10 %
18	H20		90 %

4 3D 15N_edited_HOHAHA-HSQC

Instrument

#1 Model Bruker DMX (600 MHz)

#2 Model Bruker AVANCE (800 MHz)

Sample #1

Temperature 310 K, pH 7.2 (±0), Details 0.5-3 mM S100A1, either 15N labeled or 13C, 15N labeled, prepared in H2O with 10% D2O

#	Name	Isotope labeling	Concentration
1	S100A1	[U-13C; U-15N]	0.5 ~ 3.0 mM
2	Calcium		0.0 ~ 0.0 mM
3	d11-Tris		20.0 ~ 40.0 mM
4	CaCl2		20 mM
5	NaN3		0.35 mM
6	NaCl		15.0 ~ 18.0 mM
7	DTT		20.0 ~ 35.0 mM
8	D20		10 %
9	H20		90 %

Sample #2

Temperature 310 K, pH 7.2 (±0), Details 0.5-3 mM S100A1, either 15N labeled or 13C, 15N labeled, prepared in H2O with 10% D2O

#	Name	Isotope labeling	Concentration
10	S100A1	[U-15N]	0.5 ~ 3.0 mM
11	Calcium		0.0 ~ 0.0 mM
12	d11-Tris		20.0 ~ 40.0 mM
13	CaCl2		20 mM
14	NaN3		0.35 mM
15	NaCl		15.0 ~ 18.0 mM
16	DTT		20.0 ~ 35.0 mM
17	D20		10 %
18	H20		90 %

5 3D 15N_edited_NOESY-HSQC

Instrument

#1 Model Bruker DMX (600 MHz)

#2 Model Bruker AVANCE (800 MHz)

Sample #1

Temperature 310 K, pH 7.2 (±0), Details 0.5-3 mM S100A1, either 15N labeled or 13C, 15N labeled, prepared in H2O with 10% D2O

#	Name	Isotope labeling	Concentration
1	S100A1	[U-13C; U-15N]	0.5 ~ 3.0 mM
2	Calcium		0.0 ~ 0.0 mM
3	d11-Tris		20.0 ~ 40.0 mM
4	CaCl2		20 mM
5	NaN3		0.35 mM
6	NaCl		15.0 ~ 18.0 mM
7	DTT		20.0 ~ 35.0 mM
8	D20		10 %
9	H20		90 %

Sample #2

Temperature 310 K, pH 7.2 (±0), Details 0.5-3 mM S100A1, either 15N labeled or 13C, 15N labeled, prepared in H2O with 10% D2O

#	Name	Isotope labeling	Concentration
10	S100A1	[U-15N]	0.5 ~ 3.0 mM
11	Calcium		0.0 ~ 0.0 mM
12	d11-Tris		20.0 ~ 40.0 mM
13	CaCl2		20 mM
14	NaN3		0.35 mM
15	NaCl		15.0 ~ 18.0 mM
16	DTT		20.0 ~ 35.0 mM
17	D20		10 %
18	H20		90 %

6 3D 15N_edited HMQC-NOESY-HSQC

Instrument

#1 Model Bruker DMX (600 MHz)

#2 Model Bruker AVANCE (800 MHz)

Sample #1

Temperature 310 K, pH 7.2 (±0), Details 0.5-3 mM S100A1, either 15N labeled or 13C, 15N labeled, prepared in H2O with 10% D2O

#	Name	Isotope labeling	Concentration
1	S100A1	[U-13C; U-15N]	0.5 ~ 3.0 mM
2	Calcium		0.0 ~ 0.0 mM
3	d11-Tris		20.0 ~ 40.0 mM
4	CaCl2		20 mM
5	NaN3		0.35 mM
6	NaCl		15.0 ~ 18.0 mM
7	DTT		20.0 ~ 35.0 mM
8	D20		10 %
9	H20		90 %

Sample #2

Temperature 310 K, pH 7.2 (±0), Details 0.5-3 mM S100A1, either 15N labeled or 13C, 15N labeled, prepared in H2O with 10% D2O

#	Name	Isotope labeling	Concentration
10	S100A1	[U-15N]	0.5 ~ 3.0 mM
11	Calcium		0.0 ~ 0.0 mM
12	d11-Tris		20.0 ~ 40.0 mM
13	CaCl2		20 mM
14	NaN3		0.35 mM
15	NaCl		15.0 ~ 18.0 mM
16	DTT		20.0 ~ 35.0 mM
17	D20		10 %
18	H20		90 %

7 3D 15N_edited HNHA

Instrument

#1 Model Bruker DMX (600 MHz)

#2 Model Bruker AVANCE (800 MHz)

Sample #1

Temperature 310 K, pH 7.2 (±0), Details 0.5-3 mM S100A1, either 15N labeled or 13C, 15N labeled, prepared in H2O with 10% D2O

#	Name	Isotope labeling	Concentration
1	S100A1	[U-13C; U-15N]	0.5 ~ 3.0 mM
2	Calcium		0.0 ~ 0.0 mM
3	d11-Tris		20.0 ~ 40.0 mM
4	CaCl2		20 mM
5	NaN3		0.35 mM
6	NaCl		15.0 ~ 18.0 mM
7	DTT		20.0 ~ 35.0 mM
8	D20		10 %
9	H20		90 %

Sample #2

Temperature 310 K, pH 7.2 (±0), Details 0.5-3 mM S100A1, either 15N labeled or 13C, 15N labeled, prepared in H2O with 10% D2O

#	Name	Isotope labeling	Concentration
10	S100A1	[U-15N]	0.5 ~ 3.0 mM
11	Calcium		0.0 ~ 0.0 mM
12	d11-Tris		20.0 ~ 40.0 mM
13	CaCl2		20 mM
14	NaN3		0.35 mM
15	NaCl		15.0 ~ 18.0 mM
16	DTT		20.0 ~ 35.0 mM
17	D20		10 %
18	H20		90 %

8 3D 15N_edited_HNCO

Instrument

#1 Model Bruker DMX (600 MHz)

#2 Model Bruker AVANCE (800 MHz)

Sample #1

Temperature 310 K, pH 7.2 (±0), Details 0.5-3 mM S100A1, either 15N labeled or 13C, 15N labeled, prepared in H2O with 10% D2O

#	Name	Isotope labeling	Concentration
1	S100A1	[U-13C; U-15N]	0.5 ~ 3.0 mM
2	Calcium		0.0 ~ 0.0 mM
3	d11-Tris		20.0 ~ 40.0 mM
4	CaCl2		20 mM
5	NaN3		0.35 mM
6	NaCl		15.0 ~ 18.0 mM
7	DTT		20.0 ~ 35.0 mM
8	D20		10 %
9	H20		90 %

Sample #2

Temperature 310 K, pH 7.2 (±0), Details 0.5-3 mM S100A1, either 15N labeled or 13C, 15N labeled, prepared in H2O with 10% D2O

#	Name	Isotope labeling	Concentration
10	S100A1	[U-15N]	0.5 ~ 3.0 mM
11	Calcium		0.0 ~ 0.0 mM
12	d11-Tris		20.0 ~ 40.0 mM
13	CaCl2		20 mM
14	NaN3		0.35 mM
15	NaCl		15.0 ~ 18.0 mM
16	DTT		20.0 ~ 35.0 mM
17	D20		10 %
18	H20		90 %

9 3D 15N_edited C(CO)NH

Instrument

#1 Model Bruker DMX (600 MHz)

#2 Model Bruker AVANCE (800 MHz)

Sample #1

Temperature 310 K, pH 7.2 (±0), Details 0.5-3 mM S100A1, either 15N labeled or 13C, 15N labeled, prepared in H2O with 10% D2O

#	Name	Isotope labeling	Concentration
1	S100A1	[U-13C; U-15N]	0.5 ~ 3.0 mM
2	Calcium		0.0 ~ 0.0 mM
3	d11-Tris		20.0 ~ 40.0 mM
4	CaCl2		20 mM
5	NaN3		0.35 mM
6	NaCl		15.0 ~ 18.0 mM
7	DTT		20.0 ~ 35.0 mM
8	D20		10 %
9	H20		90 %

Sample #2

Temperature 310 K, pH 7.2 (±0), Details 0.5-3 mM S100A1, either 15N labeled or 13C, 15N labeled, prepared in H2O with 10% D2O

#	Name	Isotope labeling	Concentration
10	S100A1	[U-15N]	0.5 ~ 3.0 mM
11	Calcium		0.0 ~ 0.0 mM
12	d11-Tris		20.0 ~ 40.0 mM
13	CaCl2		20 mM
14	NaN3		0.35 mM
15	NaCl		15.0 ~ 18.0 mM
16	DTT		20.0 ~ 35.0 mM
17	D20		10 %
18	H20		90 %

Chemical shift validation 4 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr6583_3.str
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	None
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

None

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

None

Non-standard residues

None

Content subtype: bmr6583_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	chem_shift_list_1	Warning	966		100.0 (chain: 1, length: 94)
1	Chemical shift references	chemical_shift_referencing	OK	3		No information

Assigned chemical shifts

Saveframe: chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 94, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 590
  - ¹³C chemical shifts: 285
  - ¹⁵N chemical shifts: 91
- Completeness of assignments
  - Entity_assemble_ID: 1
- Redox state of CYS
- Rotameric state of ILE , LEU, and VAL
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: 1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	565	492	87.1
¹³C chemical shifts	426	285	66.9
¹⁵N chemical shifts	103	91	88.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	193	190	98.4
¹³C chemical shifts	188	94	50.0
¹⁵N chemical shifts	94	91	96.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	372	302	81.2
¹³C chemical shifts	238	191	80.3
¹⁵N chemical shifts	9	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	54	49	90.7
¹³C chemical shifts	54	50	92.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	44	4	9.1
¹³C chemical shifts	43	4	9.3
¹⁵N chemical shifts	1	0	0.0

Keywords calcium binding protein, S100, TRTK

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Found 1 Document (1.724 seconds)

BMRB: 6583

Sample #1

Sample #2

Related entities 1. S100A1, : 1 : 5 : 263 entities Detail

Interaction partners 1. S100A1, : 4 interactors Detail

Experiments performed 9 experiments Detail

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Chemical shift validation 4 contents Detail