BMRB Entry 30159

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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/BMR30159
MolProbity Validation Chart

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Title:
Solution-state NMR and SAXS structural ensemble of NPr (1-85) in complex with EIN-Ntr (170-424)
Deposition date:
2016-08-19
Original release date:
2016-11-14
Authors:
Strickland, M.; Stanley, A.; Wang, G.; Schwieters, C.; Buchanan, S.; Peterkofsky, A.; Tjandra, N.
Citation:

Citation: Strickland, Madeleine; Stanley, Ann Marie; Wang, Guangshun; Botos, Istvan; Schwieters, Charles; Buchanan, Susan; Peterkofsky, Alan; Tjandra, Nico. "Structure of the NPr:EINNtr Complex: Mechanism for Specificity in Paralogous Phosphotransferase Systems"  Structure 24, 2127-2137 (2016).
PubMed: 27839951

Assembly members:

Assembly members:
entity_1, polymer, 85 residues, 9254.570 Da.
entity_2, polymer, 256 residues, 28380.070 Da.

Natural source:

Natural source:   Common Name: E. coli   Taxonomy ID: 83334   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Escherichia coli

Experimental source:

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

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: MTVKQTVEITNKLGMHARPA MKLFELMQGFDAEVLLRNDE GTEAEANSVIALLMLDSAKG RQIEVEATGPQEEEALAAVI ALFNS
entity_2: GRIRALPAAPGVAIAEGWQD ATLPLMEQVYQASTLDPALE RERLTGALEEAANEFRRYSK RFAAGAQKETAAIFDLYSHL LSDTRLRRELFAEVDKGSVA EWAVKTVIEKFAEQFAALSD NYLKERAGDLRALGQRLLFH LDDANQGPNAWPERFILVAD ELSATTLAELPQDRLVGVVV RDGAANSQAAIMVRALGIPT VMGADIQPSVLHRRTLIVDG YRGELLVDPEPVLLQEYQRL ISEEIELSRLAEDDVN

Data sets:
Data typeCount
13C chemical shifts821
15N chemical shifts285
1H chemical shifts285

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1entity_11
2entity_22

Entities:

Entity 1, entity_1 85 residues - 9254.570 Da.

1   METTHRVALLYSGLNTHRVALGLUILETHR
2   ASNLYSLEUGLYMETHISALAARGPROALA
3   METLYSLEUPHEGLULEUMETGLNGLYPHE
4   ASPALAGLUVALLEULEUARGASNASPGLU
5   GLYTHRGLUALAGLUALAASNSERVALILE
6   ALALEULEUMETLEUASPSERALALYSGLY
7   ARGGLNILEGLUVALGLUALATHRGLYPRO
8   GLNGLUGLUGLUALALEUALAALAVALILE
9   ALALEUPHEASNSER

Entity 2, entity_2 256 residues - 28380.070 Da.

1   GLYARGILEARGALALEUPROALAALAPRO
2   GLYVALALAILEALAGLUGLYTRPGLNASP
3   ALATHRLEUPROLEUMETGLUGLNVALTYR
4   GLNALASERTHRLEUASPPROALALEUGLU
5   ARGGLUARGLEUTHRGLYALALEUGLUGLU
6   ALAALAASNGLUPHEARGARGTYRSERLYS
7   ARGPHEALAALAGLYALAGLNLYSGLUTHR
8   ALAALAILEPHEASPLEUTYRSERHISLEU
9   LEUSERASPTHRARGLEUARGARGGLULEU
10   PHEALAGLUVALASPLYSGLYSERVALALA
11   GLUTRPALAVALLYSTHRVALILEGLULYS
12   PHEALAGLUGLNPHEALAALALEUSERASP
13   ASNTYRLEULYSGLUARGALAGLYASPLEU
14   ARGALALEUGLYGLNARGLEULEUPHEHIS
15   LEUASPASPALAASNGLNGLYPROASNALA
16   TRPPROGLUARGPHEILELEUVALALAASP
17   GLULEUSERALATHRTHRLEUALAGLULEU
18   PROGLNASPARGLEUVALGLYVALVALVAL
19   ARGASPGLYALAALAASNSERGLNALAALA
20   ILEMETVALARGALALEUGLYILEPROTHR
21   VALMETGLYALAASPILEGLNPROSERVAL
22   LEUHISARGARGTHRLEUILEVALASPGLY
23   TYRARGGLYGLULEULEUVALASPPROGLU
24   PROVALLEULEUGLNGLUTYRGLNARGLEU
25   ILESERGLUGLUILEGLULEUSERARGLEU
26   ALAGLUASPASPVALASN

Samples:

sample_1: EDTA 0.5 mM; EIN-Ntr, [U-13C; U-15N; U-2H], 200 uM; NPr, [U-2H], 240 uM; TRIS 10 mM; sodium chloride 100 mM

sample_2: EDTA 0.5 mM; EIN-Ntr, [U-2H], 240 uM; NPr, [U-13C; U-15N; U-2H], 200 uM; TRIS 10 mM; sodium chloride 100 mM

sample_3: EDTA 0.5 mM; EIN-Ntr, [U-13C; U-15N; U-2H], 200 uM; NPr, [U-2H], 240 uM; Pf1 phage 10 mg/mL; TRIS 10 mM; sodium chloride 100 mM

sample_4: EDTA 0.5 mM; EIN-Ntr, [U-2H], 240 uM; NPr, [U-13C; U-15N; U-2H], 200 uM; Pf1 phage 10 mg/mL; TRIS 10 mM; sodium chloride 100 mM

sample_5: EDTA 0.5 mM; EIN-Ntr, [U-13C; U-15N; U-2H], 200 uM; TRIS 10 mM; sodium chloride 100 mM

sample_6: EDTA, na, 0.5 mM; NPr, [U-13C; U-15N; U-2H], 200 uM; TRIS 10 mM; sodium chloride 100 mM

sample_7: EDTA 0.5 mM; EIN-Ntr, [U-13C; U-15N; U-2H], 100 uM; NPr, [U-2H], 100 uM; TRIS 10 mM; sodium chloride 100 mM

sample_8: EDTA 0.5 mM; EIN-Ntr, [U-15N; U-2H], 200 uM; NPr, [U-2H], 240 uM; TRIS 10 mM; sodium chloride 100 mM

sample_9: EDTA 0.5 mM; EIN-Ntr, [U-15N; U-2H], 200 uM; NPr, [U-2H], 240 uM; TRIS 10 mM; sodium chloride 100 mM

sample_10: EDTA 0.5 mM; EIN-Ntr, [U-2H], 240 uM; NPr, [U-2H; U-15N], 200 uM; TRIS 10 mM; sodium chloride 100 mM

sample_11: EDTA 0.5 mM; EIN-Ntr, [U-2H], 240 uM; NPr, [U-2H; U-15N], 200 uM; TRIS 10 mM; sodium chloride 100 mM

sample_conditions_1: ionic strength: 108 mM; pH: 7.5; pressure: 1 atm; temperature: 300 K

Experiments:

NameSampleSample stateSample conditions
3D HN(CO)CACB TROSYsample_1isotropicsample_conditions_1
3D HN(CA)CO TROSYsample_1isotropicsample_conditions_1
3D HNCACB TROSYsample_1isotropicsample_conditions_1
3D 1H-15N NOESY TROSYsample_1isotropicsample_conditions_1
3D HNCO TROSYsample_1isotropicsample_conditions_1
3D HNCA TROSYsample_1isotropicsample_conditions_1
3D HNCA TROSYsample_5isotropicsample_conditions_1
3D 1H-15N NOESY TROSYsample_2isotropicsample_conditions_1
3D HN(CO)CACB TROSYsample_2isotropicsample_conditions_1
3D HNCACB TROSYsample_2isotropicsample_conditions_1
3D HNCA TROSYsample_2isotropicsample_conditions_1
3D HNCACBsample_6isotropicsample_conditions_1
ARTSYsample_1isotropicsample_conditions_1
ARTSYsample_2isotropicsample_conditions_1
ARTSYsample_3anisotropicsample_conditions_1
ARTSYsample_4anisotropicsample_conditions_1
2D 1H-15N HSQC TROSYsample_8anisotropicsample_conditions_1
2D 1H-15N HSQC TROSYsample_9isotropicsample_conditions_1
2D 1H-15N HSQC TROSYsample_10anisotropicsample_conditions_1
2D 1H-15N HSQC TROSYsample_11isotropicsample_conditions_1

Software:

ANALYSIS v2.4.2 - structure solution

GAUSSIAN v9 - structure solution

NMRPIPE v8.2 - structure solution

TALOS-N v4.12 - structure solution

TOPSPIN v3.0 - structure solution

X-PLOR NIH v2.37.7, SCHWIETERS, KUSZEWSKI, TJANDRA AND CLORE - refinement

NMR spectrometers:

  • Bruker Avance 600 MHz
  • Bruker Avance 800 MHz
  • Bruker Avance 900 MHz

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