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Biological Magnetic Resonance Data Bank


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BMRB Entry 17749

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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/BMR17749
MolProbity Validation Chart

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Title: Solution NMR structure of Diiron protein in presence of 2 eq Zn2+, Northeast Structural Genomics Consortium Target OR21

Deposition date: 2011-06-29 Original release date: 2011-08-25

Authors: Wu, Yibing; Pires, Marcos; Mills, Jeffrey; Reig, Amanda; Szyperski, Thomas; DeGrado, William

Citation: Wu, Yibing; Pires, Marcos; Mills, Jeffrey; Reig, Amanda; Szyperski, Thomas; DeGrado, William. "Solution NMR structure of Diiron protein in presence of 2 eq Zn2+"  Not known ., .-..

Assembly members:
entity_1, polymer, 115 residues, 13489.420 Da.
ZIN, non-polymer, 236.269 Da.
ZN, non-polymer, 65.409 Da.

Natural source:   Common Name: not available   Taxonomy ID: 562   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Escherichia coli

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

Entity Sequences (FASTA):
entity_1: MDELRELLKAEQQGIKILKE VLKKAKEGDEQELARLNQEI VKAEKQGVKVYKEAAEKARN PEKRQVIDKILEDEEKHIEW HKAASKQGNAEQFASLVQQH LQDEQRHVEEIEKKN

Data sets:
Data typeCount
13C chemical shifts407
15N chemical shifts126
1H chemical shifts869

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1entity_11
27-(PYRIDIN-2-YLMETHYL)QUINOLIN-8-OL_12
37-(PYRIDIN-2-YLMETHYL)QUINOLIN-8-OL_22
4Zinc ion 13
5Zinc ion 23

Entities:

Entity 1, entity_1 115 residues - 13489.420 Da.

1   METASPGLULEUARGGLULEULEULYSALA
2   GLUGLNGLNGLYILELYSILELEULYSGLU
3   VALLEULYSLYSALALYSGLUGLYASPGLU
4   GLNGLULEUALAARGLEUASNGLNGLUILE
5   VALLYSALAGLULYSGLNGLYVALLYSVAL
6   TYRLYSGLUALAALAGLULYSALAARGASN
7   PROGLULYSARGGLNVALILEASPLYSILE
8   LEUGLUASPGLUGLULYSHISILEGLUTRP
9   HISLYSALAALASERLYSGLNGLYASNALA
10   GLUGLNPHEALASERLEUVALGLNGLNHIS
11   LEUGLNASPGLUGLNARGHISVALGLUGLU
12   ILEGLULYSLYSASN

Entity 2, 7-(PYRIDIN-2-YLMETHYL)QUINOLIN-8-OL_1 - C15 H12 N2 O - 236.269 Da.

1   ZIN

Entity 3, Zinc ion 1 - Zn - 65.409 Da.

1   ZN

Samples:

sample_1: entity_1, [U-100% 13C; U-100% 15N], 0.8 mM; H2O 95.0%; D2O 5.0%

sample_2: entity_1, [U-10% 13C; U-100% 15N], 0.3 mM; H2O 95.0%; D2O 5.0%

sample_conditions_1: ionic strength: 0.2 M; pH: 7.8; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D HBHA(CO)NHsample_1isotropicsample_conditions_1
3D CCH-TOCSYsample_1isotropicsample_conditions_1
3D HN(CA)COsample_1isotropicsample_conditions_1
(4,3)D HCCHsample_1isotropicsample_conditions_1
15N,13C-simNOESYsample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_2isotropicsample_conditions_1

Software:

AutoStruct, Huang, Tejero, Powers and Montelione - structure solution

CNS, Brunger, Adams, Clore, Gros, Nilges and Read - refinement

CYANA, Guntert, Mumenthaler and Wuthrich - structure solution

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

XEASY, Bartels et al. - chemical shift assignment

PSVS, Bhattacharya and Montelione - structure solution

NMR spectrometers:

  • Varian INOVA 750 MHz
  • Varian INOVA 600 MHz

Related Database Links:

BMRB 17751
PDB

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