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BMRB: 16360

2L0P

1H, 13C and 15N NMR sequence-specific resonance assignments and relaxation parameters for human apo-S100A1(aa) in the reduced form

Authors

Nowakowski, M., Bierzynski, A., Ejchart, A., Zhukov, I., Jaremko, L.

Assembly

S100A1 (aa) dimer

Entity

1. S100A1(aa) monomer (polymer, Thiol state: all free), 94 monomers, 10545.69 × 2 Da Detail

MGSELETAME TLINVFHAHS GKEGDKYKLS KKELKELLQT ELSGFLDAQK DVDAVDKVMK ELDENGDGEV DFQEYVVLVA ALTVACNNFF WENS

2. S100A1(aa) monomer without MET (polymer, Thiol state: all free), 93 monomers, 10414.49 × 2 Da Detail

GSELETAMET LINVFHAHSG KEGDKYKLSK KELKELLQTE LSGFLDAQKD VDAVDKVMKE LDENGDGEVD FQEYVVLVAA LTVACNNFFW ENS

Total weight

41920.36 Da

Max. entity weight

10545.69 Da

Source organism

Homo sapiens

Exptl. method

solution NMR

Data set

assigned_chemical_shifts, heteronucl_NOEs, heteronucl_T1_relaxation, heteronucl_T2_relaxation

Chem. Shift Complete1

Sequence coverage: 51.9 %, Completeness: 50.5 %, Completeness (bb): 50.6 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	50.5 % (1092 of 2161)	50.1 % (558 of 1113)	51.0 % (430 of 843)	50.7 % (104 of 205)
Backbone	50.6 % (568 of 1122)	50.0 % (193 of 386)	51.0 % (280 of 549)	50.8 % (95 of 187)
Sidechain	50.7 % (615 of 1214)	50.2 % (365 of 727)	51.4 % (241 of 469)	50.0 % (9 of 18)
Aromatic	50.0 % (86 of 172)	50.0 % (43 of 86)	50.0 % (42 of 84)	50.0 % (1 of 2)
Methyl	50.9 % (108 of 212)	50.0 % (53 of 106)	51.9 % (55 of 106)

1. S100A1(aa) monomer

MGSELETAME TLINVFHAHS GKEGDKYKLS KKELKELLQT ELSGFLDAQK DVDAVDKVMK ELDENGDGEV DFQEYVVLVA ALTVACNNFF WENS

2. S100A1(aa) monomer without MET

GSELETAMET LINVFHAHSG KEGDKYKLSK KELKELLQTE LSGFLDAQKD VDAVDKVMKE LDENGDGEVD FQEYVVLVAA LTVACNNFFW ENS

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Temperature 310 (±0.1) K, pH 6.8 (±0.1)

#	Name	Isotope labeling	Concentration
1	S100A1(aa)_monomer	[U-98% 13C; U-98% 15N]	1 mM
2	S100A1(aa)_monomer_without_MET	[U-98% 13C; U-98% 15N]	1 mM
3	sodium azide	natural abundance	0.1 mM
4	TRIS-d11	natural abundance	50 mM
5	EDTA	natural abundance	1 mM
6	sodium chloride	natural abundance	50 mM
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

Sample #2

Solvent system 90% H2O/10% D2O, Temperature 310 (±0.1) K, pH 6.8 (±0.1)

#	Name	Isotope labeling	Concentration
9	S100A1(aa)_monomer	[U-98% 15N]	1 mM
10	S100A1(aa)_monomer_without_MET	[U-98% 15N]	1 mM
11	sodium azide	natural abundance	0.1 mM
12	TRIS(d11)	natural abundance	50 mM
13	EDTA	natural abundance	1 mM
14	sodium chloride	natural abundance	15 mM
15	H2O	natural abundance	90 %
16	D2O	natural abundance	10 %

Chem. Shift Complete2

Sequence coverage: 13.9 %, Completeness: 29.3 %, Completeness (bb): 30.1 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	29.3 % (1266 of 4322)	28.8 % (640 of 2226)	29.6 % (499 of 1686)	31.0 % (127 of 410)
Backbone	30.1 % (676 of 2244)	29.8 % (230 of 772)	29.9 % (328 of 1098)	31.6 % (118 of 374)
Sidechain	28.8 % (699 of 2428)	28.3 % (411 of 1454)	29.7 % (279 of 938)	25.0 % (9 of 36)
Aromatic	25.0 % (86 of 344)	25.0 % (43 of 172)	25.0 % (42 of 168)	25.0 % (1 of 4)
Methyl	31.6 % (134 of 424)	31.1 % (66 of 212)	32.1 % (68 of 212)

1. S100A1(aa) monomer

MGSELETAME TLINVFHAHS GKEGDKYKLS KKELKELLQT ELSGFLDAQK DVDAVDKVMK ELDENGDGEV DFQEYVVLVA ALTVACNNFF WENS

2. S100A1(aa) monomer without MET

GSELETAMET LINVFHAHSG KEGDKYKLSK KELKELLQTE LSGFLDAQKD VDAVDKVMKE LDENGDGEVD FQEYVVLVAA LTVACNNFFW ENS

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Temperature 310 (±0.1) K, pH 6.8 (±0.1)

#	Name	Isotope labeling	Concentration
1	S100A1(aa)_monomer	[U-98% 13C; U-98% 15N]	1 mM
2	S100A1(aa)_monomer_without_MET	[U-98% 13C; U-98% 15N]	1 mM
3	sodium azide	natural abundance	0.1 mM
4	TRIS-d11	natural abundance	50 mM
5	EDTA	natural abundance	1 mM
6	sodium chloride	natural abundance	50 mM
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

Sample #2

Solvent system 90% H2O/10% D2O, Temperature 310 (±0.1) K, pH 6.8 (±0.1)

#	Name	Isotope labeling	Concentration
9	S100A1(aa)_monomer	[U-98% 15N]	1 mM
10	S100A1(aa)_monomer_without_MET	[U-98% 15N]	1 mM
11	sodium azide	natural abundance	0.1 mM
12	TRIS(d11)	natural abundance	50 mM
13	EDTA	natural abundance	1 mM
14	sodium chloride	natural abundance	15 mM
15	H2O	natural abundance	90 %
16	D2O	natural abundance	10 %

Heteronucl. T₁

255 T₁ values in 4 lists
Coherence Sz, Field strength (¹H) 300 MHz, 400 MHz, 500 MHz, 700 MHz, Temperature 310 (±0.1) K, pH 6.8 (±0.1) Detail

Heteronucl. T₂

255 T₂ values in 4 lists
Coherence S(+,-), Field strength (¹H) 300 MHz, 400 MHz, 500 MHz, 700 MHz, Temperature 310 (±0.1) K, pH 6.8 (±0.1) Detail

Heteronucl. NOE

223 NOE values in 3 lists
Value type relative intensities, Field strength (¹H) 400 MHz, 500 MHz, 700 MHz, Temperature 310 (±0.1) K, pH 6.8 (±0.1) Detail

Heteronucl. T₁/T₂

255 T₁/T₂ values in 4 lists
Field strength (¹H) 300 MHz, 400 MHz, 500 MHz, 700 MHz, Temperature 310 (±0.1) K, pH 6.8 (±0.1) Detail

Release date

2010-01-06

Citation

1H, 13C and 15N NMR sequence-specific resonance assignments and relaxation parameters for human apo-S100A1(aa) in the reduced form
Nowakowski, M., Bierzynski, A., Ejchart, A., Zhukov, I., Jaremko, L.

Related entities 1. S100A1(aa) monomer, : 1 : 3 : 7 : 261 entities Detail

Related entities 2. S100A1(aa) monomer without MET, : 1 : 6 : 2 : 4 : 260 entities Detail

Interaction partners 1. S100A1(aa) monomer, : 6 : 1 interactors Detail

More details for 7 interactors identified by 4 citations

Interaction partners 2. S100A1(aa) monomer without MET, : 6 : 1 interactors Detail

More details for 7 interactors identified by 4 citations

Experiments performed 26 experiments Detail

1 2D 1H-15N HSQC