BMRB

Biological Magnetic Resonance Data Bank


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BMRB Entry 36005

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR36005
MolProbity Validation Chart

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Title: The NMR structure of calmodulin in CTAB reverse micelles

Deposition date: 2016-06-16 Original release date: 2016-09-26

Authors: Xu, G.; Cheng, K.; Wu, Q.; Liu, M.; Li, C.

Citation: Xu, G.; Cheng, K.; Wu, Q.; Liu, M.; Li, C.. "The NMR structure of calmodulin in CTAB reverse micelles"  . ., .-..

Assembly members:
entity_1, polymer, 148 residues, 16722.334 Da.
CALCIUM ION, non-polymer, 40.078 Da.
TERBIUM(III) ION, non-polymer, 158.925 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):
entity_1: ADQLTEEQIAEFKEAFSLFD KDGDGTITTKELGTVMRSLG QNPTEAELQDMINEVDADGD GTIDFPEFLTMMARKMKDTD SEEEIREAFRVFDKDGNGYI SAAELRHVMTNLGEKLTDEE VDEMIREADIDGDGQVNYEE FVQMMTAK

Data sets:
Data typeCount
13C chemical shifts361
15N chemical shifts139
1H chemical shifts787

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1entity_11
2entity_CA2
3entity_CA2
4entity_CA2
5entity_TB3

Entities:

Entity 1, entity_1 148 residues - 16722.334 Da.

1   ALAASPGLNLEUTHRGLUGLUGLNILEALA
2   GLUPHELYSGLUALAPHESERLEUPHEASP
3   LYSASPGLYASPGLYTHRILETHRTHRLYS
4   GLULEUGLYTHRVALMETARGSERLEUGLY
5   GLNASNPROTHRGLUALAGLULEUGLNASP
6   METILEASNGLUVALASPALAASPGLYASP
7   GLYTHRILEASPPHEPROGLUPHELEUTHR
8   METMETALAARGLYSMETLYSASPTHRASP
9   SERGLUGLUGLUILEARGGLUALAPHEARG
10   VALPHEASPLYSASPGLYASNGLYTYRILE
11   SERALAALAGLULEUARGHISVALMETTHR
12   ASNLEUGLYGLULYSLEUTHRASPGLUGLU
13   VALASPGLUMETILEARGGLUALAASPILE
14   ASPGLYASPGLYGLNVALASNTYRGLUGLU
15   PHEVALGLNMETMETTHRALALYS

Entity 2, entity_CA - Ca - 40.078 Da.

1   CA

Entity 3, entity_TB - Tb - 158.925 Da.

1   TB

Samples:

sample_1: Calmodulin, [U-13C; U-15N; U-2H], 0.25 mM; H2O 90%; D2O, [U-2H], 10%

sample_2: Calmodulin, [U-13C; U-15N], 0.25 mM; H2O 90%; D2O, [U-2H], 10%

sample_conditions_1: ionic strength: 100 mM; pH: 6.5; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D HNCAsample_1isotropicsample_conditions_1
3D HN(CO)CAsample_1isotropicsample_conditions_1
3D HN(CO)CACBsample_1isotropicsample_conditions_1
2D 1H-15N HSQCsample_2isotropicsample_conditions_1
2D 1H-13C HSQCsample_2isotropicsample_conditions_1
3D CBCANHsample_2isotropicsample_conditions_1
3D HNCAsample_2isotropicsample_conditions_1
3D 15N_NOESY-HSQCsample_2isotropicsample_conditions_1
3D 13C_NOESY-HSQCsample_2isotropicsample_conditions_1
3D HCCH-TOCSYsample_2isotropicsample_conditions_1

Software:

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

SPARKY v3.114, T. D. Goddard and D. G. Kneller - chemical shift assignment

TOPSPIN, Bruker Biospin - collection

X-PLOR NIH, Schwieters, Kuszewski, Tjandra and Clore - refinement, structure calculation

NMR spectrometers:

  • Bruker AvanceIII 850 MHz
  • Bruker AvanceIII 700 MHz

Download simulated HSQC data in one of the following formats:
CSV: Backbone or all simulated shifts
SPARKY: Backbone or all simulated shifts