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solution structure of human apo-S100A1 C85M
Authors
Budzinska, M., Jaremko, L., Jaremko, M., Zdanowski, K., Zhukov, I., Bierzynski, A., Ejchart, A.
Assembly
S100A1C85M
Entity
1. S100A1C85M (polymer, Thiol state: not present), 93 monomers, 10442.54 × 2 Da Detail

GSELETAMET LINVFHAHSG KEGDKYKLSK KELKELLQTE LSGFLDAQKD VDAVDKVMKE LDENGDGEVD FQEYVVLVAA LTVAMNNFFW ENS


Total weight
20885.08 Da
Max. entity weight
10442.54 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: 96.1 %, Completeness (bb): 94.1 % Detail

Polymer type: polypeptide(L)

Total1H13C15N
All96.1 % (1037 of 1079)97.7 % (543 of 556)94.5 % (398 of 421)94.1 % (96 of 102)
Backbone94.1 % (525 of 558)96.4 % (185 of 192)92.7 % (253 of 273)93.5 % (87 of 93)
Sidechain98.4 % (598 of 608)98.4 % (358 of 364)98.3 % (231 of 235)100.0 % (9 of 9)
Aromatic95.3 % (82 of 86)95.3 % (41 of 43)95.2 % (40 of 42)100.0 % (1 of 1)
Methyl100.0 % (106 of 106)100.0 % (53 of 53)100.0 % (53 of 53)

1. S100A1C85M

GSELETAMET LINVFHAHSG KEGDKYKLSK KELKELLQTE LSGFLDAQKD VDAVDKVMKE LDENGDGEVD FQEYVVLVAA LTVAMNNFFW ENS

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 6.8


#NameIsotope labelingTypeConcentration
1TRIS-d11natural abundance50 mM
2D2Onatural abundance10 %
3sodium chloridenatural abundance50 mM
4S100A1C85M[U-99% 13C; U-99% 15N]1 mM
5H2Onatural abundance90 %
Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 310 K, pH 6.8


#NameIsotope labelingTypeConcentration
6TRIS-d11natural abundance50 mM
7sodium chloridenatural abundance50 mM
8S100A1C85M[U-99% 13C; U-99% 15N]1 mM
9D2Onatural abundance100 %
Sample #3

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 6.8


#NameIsotope labelingTypeConcentration
10TRIS-d11natural abundance50 mM
11D2Onatural abundance10 %
12sodium chloridenatural abundance50 mM
13S100A1C85M[U-99% 15N]1 mM
14H2Onatural abundance90 %

LACS Plot; CA
Referencing offset: -0.24 ppm, Outliers: 2 Detail
LACS Plot; CB
Referencing offset: -0.24 ppm, Outliers: 2 Detail
LACS Plot; HA
Referencing offset: -0.01 ppm, Outliers: 1 Detail
LACS Plot; CO
Referencing offset: -0.61 ppm, Outliers: 2 Detail
Protein Blocks Logo
Calculated from 20 models in PDB: 2LLS, Strand ID: A, B Detail


Heteronucl. T1
188 T1 values in 3 lists
Coherence Sz, Field strength (1H) 400 MHz, 500 MHz, 700 MHz, Pressure 1 atm, Temperature 310 K, pH 6.8 Detail
Heteronucl. T2
190 T2 values in 3 lists
Coherence S(+,-), Field strength (1H) 400 MHz, 500 MHz, 700 MHz, Pressure 1 atm, Temperature 310 K, pH 6.8 Detail
Heteronucl. NOE
194 NOE values in 3 lists
Value type peak height, Field strength (1H) 400 MHz, 500 MHz, 700 MHz, Pressure 1 atm, Temperature 310 K, pH 6.8 Detail
Heteronucl. T1/T2
179 T1/T2 values in 3 lists
Field strength (1H) 400 MHz, 500 MHz, 700 MHz, Pressure 1 atm, Temperature 310 K, pH 6.8 Detail
Release date
2013-01-07
Citation
Chemical Shift Assignments and solution structure of human apo-S100A1 C85M mutant
Budzinska, M., Jaremko, L., Jaremko, M., Zdanowski, K., Zhukov, I., Bierzynski, A., Ejchart, A.
Not known
Related entities 1. S100A1C85M, : 1 : 1 : 9 : 257 entities Detail
Interaction partners 1. S100A1C85M, : 11 interactors Detail
Experiments performed 23 experiments Detail
NMR combined restraints 5 contents Detail
Keywords 15N relaxation, apo-S100A1, calcium binding protein, S100A1 C85M, S100 protein family