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BMRB Entry 19152

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR19152
MolProbity Validation Chart

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Title: holo_YqcA   PubMed: 23749454

Deposition date: 2013-04-09 Original release date: 2013-08-15

Authors: Jin, Changwen; Hu, Yunfei; Ye, Qian

Citation: Ye, Qian; Hu, Yunfei; Jin, Changwen. "(1)H, (13)C and (15)N resonance assignments of the apo and holo states of flavodoxin YqcA from Escherichia coli."  Biomol. NMR Assignments ., .-. (2013).

Assembly members:
holo_YqcA, polymer, 149 residues, 16281.191 Da.
FLAVIN MONONUCLEOTIDE, non-polymer, 456.344 Da.

Natural source:   Common Name: E. coli   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):
holo_YqcA: MAEIGIFVGTMYGNSLLVAE EAEAILTAQGHKATVFEDPE LSDWLPYQDKYVLVVTSTTG QGDLPDSIVPLFQGIKDSLG FQPNLRYGVIALGDSSYVNF CNGGKQFDALLQEQSAQRVG EMLLIDASENPEPETESNPW VEQWGTLLS

Data sets:
Data typeCount
13C chemical shifts627
15N chemical shifts158
1H chemical shifts979

Additional metadata:

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

Entity Assembly IDEntity NameEntity ID
1holo YqcA1
2FLAVIN MONONUCLEOTIDE2

Entities:

Entity 1, holo YqcA 149 residues - 16281.191 Da.

1   METALAGLUILEGLYILEPHEVALGLYTHR
2   METTYRGLYASNSERLEULEUVALALAGLU
3   GLUALAGLUALAILELEUTHRALAGLNGLY
4   HISLYSALATHRVALPHEGLUASPPROGLU
5   LEUSERASPTRPLEUPROTYRGLNASPLYS
6   TYRVALLEUVALVALTHRSERTHRTHRGLY
7   GLNGLYASPLEUPROASPSERILEVALPRO
8   LEUPHEGLNGLYILELYSASPSERLEUGLY
9   PHEGLNPROASNLEUARGTYRGLYVALILE
10   ALALEUGLYASPSERSERTYRVALASNPHE
11   CYSASNGLYGLYLYSGLNPHEASPALALEU
12   LEUGLNGLUGLNSERALAGLNARGVALGLY
13   GLUMETLEULEUILEASPALASERGLUASN
14   PROGLUPROGLUTHRGLUSERASNPROTRP
15   VALGLUGLNTRPGLYTHRLEULEUSER

Entity 2, FLAVIN MONONUCLEOTIDE - C17 H21 N4 O9 P - 456.344 Da.

1   FMN

Samples:

sample_1: holo_YqcA, [U-15N], 1 mM; sodium phosphate 30 mM; FLAVIN MONONUCLEOTIDE 50 mM; sodium chloride 30 mM; H2O 90%; D2O 10%

sample_2: holo_YqcA, [U-13C; U-15N], 1 mM; sodium phosphate 30 mM; FLAVIN MONONUCLEOTIDE 50 mM; sodium chloride 30 mM; H2O 90%; D2O 10%

sample_conditions_1: pH: 7.0; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_2isotropicsample_conditions_1
3D HNCOsample_2isotropicsample_conditions_1
3D HNCAsample_2isotropicsample_conditions_1
3D HNCACBsample_2isotropicsample_conditions_1
3D HCCH-COSYsample_2isotropicsample_conditions_1
3D HCCH-TOCSYsample_2isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
3D 1H-13C NOESYsample_2isotropicsample_conditions_1

Software:

CYANA vv2.1, Guntert, Mumenthaler and Wuthrich - structure solution

AMBER vv9, Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman - refinement

NMR spectrometers:

  • Bruker Avance 600 MHz
  • Bruker Avance 800 MHz

Related Database Links:

BMRB 18154 19151 25013 25014
PDB
DBJ BAB37073 BAE76862 BAG78574 BAI27051 BAI32080
EMBL CAP77223 CAQ33114 CAQ99718 CAR04300 CAR09403
GB AAB40440 AAC75832 AAG57904 AAN44291 AAN81803
REF NP_311677 NP_417270 NP_708584 WP_000229279 WP_000807726
SP P65367 P65368 P65369

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