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BMRB Entry 18032

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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/BMR18032
MolProbity Validation Chart

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Title: Solution NMR structure of the specialized holo-acyl carrier protein RPA2022 from Rhodopseudomonas palustris refined with NH RDCs. Northeast Structural Genomics Consortium Target RpR324.

Deposition date: 2011-10-31 Original release date: 2011-12-01

Authors: Ramelot, Theresa; Ni, Shuisong; Rossi, Paolo; Yang, Yunhuang; Wang, Huang; Ciccosanti, Colleen; Maglaqui, Melissa; Janjua, Haleema; Nair, Rajesh; Roset, Burkhard; Acton, Thomas; Xiao, Rong; Everett, John; Prestegard, James; Montelione, Gaetano; Kennedy, Michael

Citation: Ramelot, Theresa; Ni, Shuisong; Rossi, Paolo; Yang, Yunhuang; Lee, Hsiau-Wei; Wang, Huang; Ciccosanti, Colleen; Maglaqui, Melissa; Janjua, Haleema; Nair, Rajesh; Ross, Burkhard; Acton, Thomas; Xiao, Rong; Everett, John; Prestegard, James; Montelione, Gaetano; Kennedy, Michael. "Solution NMR structure of the specialized holo-acyl carrier protein RPA2022 from Rhodopseudomonas palustris refined with NH RDCs. Northeast Structural Genomics Consortium Target RpR324."  Not known ., .-..

Assembly members:
RPA2022, polymer, 101 residues, 11309.831 Da.
PNS, non-polymer, 358.348 Da.

Natural source:   Common Name: Rhodopseudomonas palustris   Taxonomy ID: 1076   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Rhodopseudomonas palustris

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

Entity Sequences (FASTA):
RPA2022: MTSTFDRVATIIAETCDIPR ETITPESHAIDDLGIDSLDF LDIAFAIDKAFGIKLPLEKW TQEVNDGKATTEQYFVLKNL AARIDELVAAKGALEHHHHH H

Data sets:
Data typeCount
13C chemical shifts443
15N chemical shifts105
1H chemical shifts712

Time Domain Data

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1RPA20221
24'-PHOSPHOPANTETHEINE2

Entities:

Entity 1, RPA2022 101 residues - 11309.831 Da.

1   METTHRSERTHRPHEASPARGVALALATHR
2   ILEILEALAGLUTHRCYSASPILEPROARG
3   GLUTHRILETHRPROGLUSERHISALAILE
4   ASPASPLEUGLYILEASPSERLEUASPPHE
5   LEUASPILEALAPHEALAILEASPLYSALA
6   PHEGLYILELYSLEUPROLEUGLULYSTRP
7   THRGLNGLUVALASNASPGLYLYSALATHR
8   THRGLUGLNTYRPHEVALLEULYSASNLEU
9   ALAALAARGILEASPGLULEUVALALAALA
10   LYSGLYALALEUGLUHISHISHISHISHIS
11   HIS

Entity 2, 4'-PHOSPHOPANTETHEINE - C11 H23 N2 O7 P S - 358.348 Da.

1   PNS

Samples:

NC_sample: RPA2022, [U-100% 13C; U-100% 15N], 1.0 ± 0.1 mM; MES 20 ± 1 mM; sodium chloride 200 ± 5 mM; calcium chloride 5 ± 0.25 mM; sodium azide 0.02 ± 0.001 %; DTT 10 ± 0.5 mM; H2O 90%; D2O 10%

NC5_sample: RPA2022, U-100% 15N and 5% 13C biosynthetically directed, 1.0 ± 0.1 mM; MES 20 ± 1 mM; sodium chloride 200 ± 5 mM; calcium chloride 5 ± 0.25 mM; DTT 10 ± 0.5 mM; sodium azide 0.02 ± 0.001 %; H2O 90%; D2O 10%

NC_sample_in_D2O: RPA2022, [U-100% 13C; U-100% 15N], 1.0 ± 0.1 mM; MES 20 ± 1 mM; sodium chloride 200 ± 5 mM; calcium chloride 5 ± 0.25 mM; sodium azide 0.02 ± 0.001 %; DTT 10 ± 0.5 mM; D2O 100%

sample_conditions_1: ionic strength: 0.2 M; pH: 6.5; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCNC_sampleisotropicsample_conditions_1
2D 1H-13C HSQC aliphaticNC_sampleisotropicsample_conditions_1
2D 1H-13C HSQC aromaticNC_sampleisotropicsample_conditions_1
2D 1H-15N HSQCNC_sample_in_D2Oisotropicsample_conditions_1
2D 1H-13C HSQCNC_sample_in_D2Oisotropicsample_conditions_1
2D 1H-13C HSQC-CTNC5_sampleisotropicsample_conditions_1
3D 1H-15N NOESYNC_sampleisotropicsample_conditions_1
3D 1H-13C NOESY_aliphNC_sampleisotropicsample_conditions_1
3D HNCONC_sampleisotropicsample_conditions_1
3D HNCACBNC_sampleisotropicsample_conditions_1
3D CBCA(CO)NHNC_sampleisotropicsample_conditions_1
3D 1H-13C NOESY_aromNC_sampleisotropicsample_conditions_1
3D HN(CO)CANC_sampleisotropicsample_conditions_1
3D HBHA(CO)NHNC_sampleisotropicsample_conditions_1
3D C(CCO)NHNC_sampleisotropicsample_conditions_1
3D HCCH-COSYNC_sample_in_D2Oisotropicsample_conditions_1
3D HCCH-TOCSYNC_sampleisotropicsample_conditions_1
3D CCH-TOCSYNC_sample_in_D2Oisotropicsample_conditions_1
4D CC-NOESYNC_sample_in_D2Oisotropicsample_conditions_1
2D 1H-13C HSQC-aromaticNC_sampleisotropicsample_conditions_1
2D 1H-15N hetNOENC5_sampleisotropicsample_conditions_1
2D 1H-15N HSQC_HisNC5_sampleisotropicsample_conditions_1

Software:

NMRPipe v2008, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

VNMR v6.1C, Varian - collection

TOPSPIN v2.1.4, Bruker Biospin - collection

AutoStruct v2.2.1, Huang, Tejero, Powers and Montelione - data analysis

X-PLOR NIH v2.25, Schwieters, Kuszewski, Tjandra and Clore - structure solution

CNS v1.3, Brunger, Adams, Clore, Gros, Nilges and Read - refinement

SPARKY v3.113, Goddard - data analysis

PSVS v1.4, Bhattacharya and Montelione - refinement

AutoAssign v2.30, Zimmerman, Moseley, Kulikowski and Montelione - chemical shift assignment, chemical shift assignment

PDBStat v5.4, (PdbStat)-Roberto Tejero and Gaetano T. Montelione - structure solution

PINE v1.0, Bahrami, Markley, Assadi, and Eghbalnia - chemical shift autoassignment

CYANA v2.1, Guntert, Mumenthaler and Wuthrich - structure solution

FMCGUI, Alex Lemak, University of Toronto - refinement

NMR spectrometers:

  • Varian INOVA 600 MHz
  • Bruker Avance III 850 MHz

Related Database Links:

BMRB 16805 18263
PDB
EMBL CAE27463
GB ABD08049 ABE39325 ACF00754 ADU45059 KPF96758
REF WP_011157577 WP_011442233 WP_054163491

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