BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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BMRB Entry 18545

Title: Calcium saturated form of human C85M S100A1 mutant

Authors: Ruszczynska-Bartnik, Katarzyna; Budzinska, Monika; Zdanowski, Konrad; Ejchart, Andrzej

Citation: Ruszczynska-Bartnik, Katarzyna; Ejchart, Andrzej; Budzinska, Monika; Zdanowski, Konrad. "Solution structure of human holo-S100A1 C85M mutant"  Not known ., .-..

Assembly members:
S100A1C85M, polymer, 93 residues, 10453.736 Da.
entity_CA, non-polymer, 40.078 Da.

Natural source:   Common Name: Human   Taxonomy ID: 9606   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Homo sapiens

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli

Entity Sequences (FASTA):
S100A1C85M: GSELETAMETLINVFHAHSG KEGDKYKLSKKELKELLQTE LSGFLDAQKDVDAVDKVMKE LDENGDGEVDFQEYVVLVAA LTVAMNNFFWENS

Data sets:
Data typeCount
13C chemical shifts385
15N chemical shifts94
1H chemical shifts628
heteronuclear NOE values209
T1 relaxation values218
T2 relaxation values216

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
  • Hide all

Assembly:

Entity Assembly IDEntity NameEntity ID
1C85M_S100A1, 11
2C85M_S100A1, 21
3CALCIUM ION_12
4CALCIUM ION_22
5CALCIUM ION_32
6CALCIUM ION_42

Entities:

Entity 1, C85M_S100A1, 1 93 residues - 10453.736 Da.

1   GLYSERGLULEUGLUTHRALAMETGLUTHR
2   LEUILEASNVALPHEHISALAHISSERGLY
3   LYSGLUGLYASPLYSTYRLYSLEUSERLYS
4   LYSGLULEULYSGLULEULEUGLNTHRGLU
5   LEUSERGLYPHELEUASPALAGLNLYSASP
6   VALASPALAVALASPLYSVALMETLYSGLU
7   LEUASPGLUASNGLYASPGLYGLUVALASP
8   PHEGLNGLUTYRVALVALLEUVALALAALA
9   LEUTHRVALALAMETASNASNPHEPHETRP
10   GLUASNSER

Entity 2, CALCIUM ION_1 - Ca - 40.078 Da.

1   CA

Samples:

sample_1: S100A1C85M, [U-98% 13C; U-98% 15N], 1 mM; TRIS, [U-99% 2H], 50 mM; sodium chloride 50 mM; CALCIUM ION 10 mM; D2O, [U-99% 2H], 10%; H2O 90%

sample_2: S100A1C85M, [U-98% 13C; U-98% 15N], 1 mM; TRIS, [U-99% 2H], 50 mM; sodium chloride 50 mM; CALCIUM ION 10 mM; D2O, [U-99% 2H], 100%

sample_3: S100A1C85M, [U-99% 15N], 1 mM; TRIS, [U-2H], 50 mM; sodium chloride 50 mM; CALCIUM ION 10 mM; D2O, [U-99% 2H], 10%; H2O 90%

sample_conditions_1: ionic strength: 0.05 M; pH: 7.0; pressure: 1 atm; temperature: 310 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-13C HSQC aliphaticsample_2isotropicsample_conditions_1
2D 1H-13C HSQC aromaticsample_2isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
3D 1H-13C NOESY aliphaticsample_2isotropicsample_conditions_1
3D 1H-13C NOESY aromaticsample_2isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D HBHA(CO)NHsample_1isotropicsample_conditions_1
3D HN(CO)CAsample_1isotropicsample_conditions_1
1H-15N HSQC type NOEsample_3isotropicsample_conditions_1
1H-15N HSQC type R1/R2sample_3isotropicsample_conditions_1

Software:

SPARKY, Goddard - data analysis, peak picking

CARA v1.8, Keller and Wuthrich - chemical shift assignment

NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

CYANA v3.0, Peter Guntert - chemical shift assignment, data analysis, structure solution

X-PLOR NIH v2.26, Schwieters, Kuszewski, Tjandra and Clore - structure solution

NMR spectrometers:

  • Varian INOVA 400 MHz
  • Varian UnityPlus 500 MHz
  • Varian Varian NMR System 700 MHz

Related Database Links:

BMRB 16360 17857 18087 18088 18089 18101 18230 18231
PDB
DBJ BAE90380 BAG35086 BAG70130 BAG70260
EMBL CAA41107 CAH90674
GB AAH14392 AAI41992 AAI48020 AAP35584 AAP36328
PRF 2003367A
REF NP_001092512 NP_001127319 NP_001270255 NP_006262 XP_001111015
SP P02639 P23297 Q5RC36
TPG DAA31796