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BMRB: 17857

2M3W

Chemical Shift Assignments and solution structure of human apo-S100A1 E32Q mutant

Authors

Ruszczynska-Bartnik, K., Zdanowski, K., Zhukov, I., Bierzynski, A., Ejchart, A.

Assembly

S100A1E32Q

Entity

1. S100A1E32Q (polymer), 93 monomers, 10413.51 × 2 Da Detail

GSELETAMET LINVFHAHSG KEGDKYKLSK KQLKELLQTE LSGFLDAQKD VDAVDKVMKE LDENGDGEVD FQEYVVLVAA LTVACNNFFW ENS

Total weight

20827.02 Da

Max. entity weight

10413.51 Da

Source organism

Escherichia coli

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts, heteronucl_NOEs, heteronucl_T1_relaxation, heteronucl_T2_relaxation

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 97.5 %, Completeness (bb): 97.3 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	97.5 % (1050 of 1077)	96.8 % (537 of 555)	98.3 % (412 of 419)	98.1 % (101 of 103)
Backbone	97.3 % (543 of 558)	95.8 % (184 of 192)	98.2 % (268 of 273)	97.8 % (91 of 93)
Sidechain	96.9 % (587 of 606)	96.1 % (349 of 363)	97.9 % (228 of 233)	100.0 % (10 of 10)
Aromatic	98.8 % (85 of 86)	100.0 % (43 of 43)	97.6 % (41 of 42)	100.0 % (1 of 1)
Methyl	100.0 % (106 of 106)	100.0 % (53 of 53)	100.0 % (53 of 53)

1. S100A1E32Q calcium binding protein

GSELETAMET LINVFHAHSG KEGDKYKLSK KQLKELLQTE LSGFLDAQKD VDAVDKVMKE LDENGDGEVD FQEYVVLVAA LTVACNNFFW ENS

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 (±0.1) K, pH 7.0 (±0.1)

#	Name	Isotope labeling	Concentration
1	S100A1E32Q	[U-98% 13C; U-98% 15N]	1 mM
2	TRIS-d11	natural abundance	50 mM
3	EDTA	natural abundance	1 mM
4	sodium chloride	natural abundance	50 mM
5	D2O	natural abundance	10 %
6	H2O	natural abundance	90 %

LACS Plot; CA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	external	indirect	0.2514495
¹H	DSS	methyl protons	external	direct	1.0
¹⁵N	DSS	methyl protons	external	indirect	0.1013291

Referencing offset: -0.49 ppm, Outliers: 3 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	external	indirect	0.2514495
¹H	DSS	methyl protons	external	direct	1.0
¹⁵N	DSS	methyl protons	external	indirect	0.1013291

Referencing offset: -0.49 ppm, Outliers: 3 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	external	indirect	0.2514495
¹H	DSS	methyl protons	external	direct	1.0
¹⁵N	DSS	methyl protons	external	indirect	0.1013291

Referencing offset: -0.06 ppm, Outliers: 4 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	external	indirect	0.2514495
¹H	DSS	methyl protons	external	direct	1.0
¹⁵N	DSS	methyl protons	external	indirect	0.1013291

Referencing offset: -0.42 ppm, Outliers: 2 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2M3W, Strand ID: A, B Detail

Heteronucl. T₁

231 T₁ values in 3 lists
Coherence Sz, Field strength (¹H) 400 MHz, 500 MHz, 700 MHz, Pressure 1 atm, Temperature 310 (±0.1) K, pH 7.0 (±0.1) Detail

Heteronucl. T₂

231 T₂ values in 3 lists
Coherence S(+,-), Field strength (¹H) 400 MHz, 500 MHz, 700 MHz, Pressure 1 atm, Temperature 310 (±0.1) K, pH 7.0 (±0.1) Detail

Heteronucl. NOE

230 NOE values in 3 lists
Value type peak height, Field strength (¹H) 400 MHz, 500 MHz, 700 MHz, Pressure 1 atm, Temperature 310 (±0.1) K, pH 7.0 (±0.1) Detail

Heteronucl. T₁/T₂

231 T₁/T₂ values in 3 lists
Field strength (¹H) 400 MHz, 500 MHz, 700 MHz, Pressure 1 atm, Temperature 310 (±0.1) K, pH 7.0 (±0.1) Detail

Release date

2012-07-31

Citation

Chemical Shift Assignments and solution structure of human apo-S100A1 E32Q mutant
Ruszczynska-Bartnik, K., Zdanowski, K., Zhukov, I., Bierzynski, A., Ejchart, A.
Not known

Related entities 1. S100A1E32Q, : 1 : 1 : 7 : 262 entities Detail

Interaction partners 1. S100A1E32Q, : 11 interactors Detail

More details for 11 interactors identified by 5 citations

Experiments performed 16 experiments Detail

1 2D 1H-15N HSQC