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Biological Magnetic Resonance Data Bank


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BMRB Entry 18003

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS, SPARTA
BMRB Entry DOI: doi:10.13018/BMR18003
MolProbity Validation Chart

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Title: solution structure of apo-NmtR   PubMed: 22394357

Deposition date: 2011-10-18 Original release date: 2012-03-09

Authors: Lee, Chul Won; Giedroc, David

Citation: Lee, Chul Won; Chakravorty, Dhruva; Chang, Feng-Ming James; Reyes-Caballero, Hermes; Ye, Yuzhen; Merz, Kenneth; Giedroc, David. "Solution structure of Mycobacterium tuberculosis NmtR in the apo state: insights into Ni(II)-mediated allostery."  Biochemistry 51, 2619-2629 (2012).

Assembly members:
entity, polymer, 119 residues, 12720.436 Da.

Natural source:   Common Name: High GC Gram+   Taxonomy ID: 1773   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Mycobacterium tuberculosis

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

Entity Sequences (FASTA):
entity: GHGVEGRNRPSAPLDSQAAA QVASTLQALATPSRLMILTQ LRNGPLPVTDLAEAIGMEQS AVSHQLRVLRNLGLVVGDRA GRSIVYSLYDTHVAQLLDEA IYHSEHLHLGLSDRHPSAG

Data sets:
Data typeCount
13C chemical shifts482
15N chemical shifts216
1H chemical shifts771

Additional metadata:

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

Entity Assembly IDEntity NameEntity ID
1apo-NmtR_11
2apo-NmtR_21

Entities:

Entity 1, apo-NmtR_1 119 residues - 12720.436 Da.

1   GLYHISGLYVALGLUGLYARGASNARGPRO
2   SERALAPROLEUASPSERGLNALAALAALA
3   GLNVALALASERTHRLEUGLNALALEUALA
4   THRPROSERARGLEUMETILELEUTHRGLN
5   LEUARGASNGLYPROLEUPROVALTHRASP
6   LEUALAGLUALAILEGLYMETGLUGLNSER
7   ALAVALSERHISGLNLEUARGVALLEUARG
8   ASNLEUGLYLEUVALVALGLYASPARGALA
9   GLYARGSERILEVALTYRSERLEUTYRASP
10   THRHISVALALAGLNLEULEUASPGLUALA
11   ILETYRHISSERGLUHISLEUHISLEUGLY
12   LEUSERASPARGHISPROSERALAGLY

Samples:

sample_1: apo-NmtR, [U-13C; U-15N], 0.5 – 1 mM; H2O 90%; D2O 10%

sample_2: apo-NmtR, [U-13C; U-15N], 0.5 – 1 mM; D2O 100%

sample_conditions_1: ionic strength: 0.1 M; pH: 7.0; pressure: 1 atm; temperature: 310 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_2isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D C(CO)NHsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D HNCAsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D HCCH-TOCSYsample_2isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
3D 1H-15N TOCSYsample_1isotropicsample_conditions_1
3D 1H-13C NOESYsample_2isotropicsample_conditions_1

Software:

VNMRJ, Varian - collection

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

NMRView, Johnson, One Moon Scientific - chemical shift assignment, peak picking

CYANA, Guntert, Mumenthaler and Wuthrich - structure solution

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

NMR spectrometers:

  • Varian INOVA 600 MHz
  • Varian INOVA 800 MHz

Related Database Links:

BMRB 18326
PDB
DBJ BAH28075 BAL67871 BAQ07970 GAA43630
EMBL CAL73793 CCC28822 CCC46095 CCC66360 CCE39167
GB AAK48216 ABQ75571 ABR08101 ACT26897 AEB05941
REF NP_218261 NP_857407 WP_003901716 WP_003906203 WP_031667682
SP O69711

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