BMRB Entry 34765

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR34765
MolProbity Validation Chart

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Title:
Solution structure of human apo/Calmodulin G113R (G114R)
Deposition date:
2022-10-25
Original release date:
2023-10-20
Authors:
Wimmer, R.; Holler, C.; Petersson, N.; Brohus, M.; Niemelae, M.; Overgaard, M.; Iwai, H.
Citation:

Citation: Petersson, N.; Holler, C.; Brohus, M.; Niemelae, M.; Overgaard, M.; Iwai, H.; Wimmer, R.. "Building the Case against Calmodulin G113 - Circumstantial Evidence from Structure and Dynamics"  .

Assembly members:

Assembly members:
entity_1, polymer, 148 residues, 16821.492 Da.

Natural source:

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

Experimental source:

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

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: ADQLTEEQIAEFKEAFSLFD KDGDGTITTKELGTVMRSLG QNPTEAELQDMINEVDADGN GTIDFPEFLTMMARKMKDTD SEEEIREAFRVFDKDGNGYI SAAELRHVMTNLREKLTDEE VDEMIREADIDGDGQVNYEE FVQMMTAK

Data sets:
Data typeCount
13C chemical shifts285
15N chemical shifts70
1H chemical shifts417

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
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Assembly:

Entity Assembly IDEntity NameEntity ID
1unit_11

Entities:

Entity 1, unit_1 148 residues - 16821.492 Da.

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

Samples:

sample_1: Calmodulin G113R, [aa 81-148: U-13C; U-15N], 1.2 mM; EDTA 5 mM; potassium chloride 100 mM; NaN3 2 mM; HEPES 20 mM; TSP-d4 0.1 mM

sample_conditions_1: ionic strength: 128 mM; pH: 6.64 pH*; pressure: 1 atm; temperature: 298.1 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-13C HSQC aliphaticsample_1isotropicsample_conditions_1
2D 1H-13C HSQC aromaticsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D HN(CA)COsample_1isotropicsample_conditions_1
3D HNCAsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D (H)CC(CO)NHsample_1isotropicsample_conditions_1
3D H(CCO)NHsample_1isotropicsample_conditions_1
COCAsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D 1H-13C NOESY aliphaticsample_1isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
(HB)CB(CGCDCE)HEsample_1isotropicsample_conditions_1
(HB)CB(CGCD)HDsample_1isotropicsample_conditions_1

Software:

YASARA v21.12.19, YASARA Biosciences - refinement

CYANA v3.97, Guntert, Mumenthaler and Wuthrich - structure calculation

CARA v1.8.4, Keller and Wuthrich - chemical shift assignment

TopSpin v3.6.6, Bruker Biospin - processing

NMR spectrometers:

  • Bruker AVANCE III 600 MHz

Download HSQC peak lists in one of the following formats:
CSV: Backbone or all simulated peaks
SPARKY: Backbone or all simulated peaks