BMRB Entry 17735

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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/BMR17735
MolProbity Validation Chart

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Title:
Solution structure of sf3636, a two-domain unknown function protein from Shigella flexneri 2a, determined by joint refinement of NMR, residual dipolar couplings and small-angle X-ray scatting, NESG target SfR339/OCSP target sf3636
Deposition date:
2011-06-27
Original release date:
2011-07-18
Authors:
Wu, Bin; Lemak, Alexander; Yee, Adelinda; Lee, Hsiau-Wei; Gutmanas, Aleksandras; Semesi, Anthony; Garcia, Maite; Fang, Xianyang; Wang, Yun-xing; Prestegard, James; Arrowsmith, Cheryl
Citation:

Citation: Wu, Bin; Lemak, Alexander; Yee, Adelinda; Lee, Hsiau-Wei; Gutmanas, Aleksandras; Semesi, Anthony; Garcia, Maite; Fang, Xianyang; Wang, Yun-xing; Prestegard, James; Arrowsmith, Cheryl. "Solution structure of sf3636, a two-domain unknown function protein from Shigella flexneri 2a, determined by joint refinement of NMR, residual dipolar couplings and small-angle X-ray scatting"  .

Assembly members:

Assembly members:
sf3636, polymer, 120 residues, 13754.187 Da.

Natural source:

Natural source:   Common Name: Enterobacteria   Taxonomy ID: 42897   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Shigella Shigella flexneri

Experimental source:

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli   Vector: p15Tv lic

Entity Sequences (FASTA):

Entity Sequences (FASTA):
sf3636: MKEVEKNEIKRLSDRLDAIR HQQADLSLVEAADKYAELEK EKATLEAEIARLREVHSQKL SKEAQKLMKMPFQRAITKKE QADMGKLKKSVRGLVVVHPM TALGREMGLEEMTGFSKTTF

Data sets:
Data typeCount
13C chemical shifts528
15N chemical shifts120
1H chemical shifts879

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1sf3636_11

Entities:

Entity 1, sf3636_1 120 residues - 13754.187 Da.

1   METLYSGLUVALGLULYSASNGLUILELYS
2   ARGLEUSERASPARGLEUASPALAILEARG
3   HISGLNGLNALAASPLEUSERLEUVALGLU
4   ALAALAASPLYSTYRALAGLULEUGLULYS
5   GLULYSALATHRLEUGLUALAGLUILEALA
6   ARGLEUARGGLUVALHISSERGLNLYSLEU
7   SERLYSGLUALAGLNLYSLEUMETLYSMET
8   PROPHEGLNARGALAILETHRLYSLYSGLU
9   GLNALAASPMETGLYLYSLEULYSLYSSER
10   VALARGGLYLEUVALVALVALHISPROMET
11   THRALALEUGLYARGGLUMETGLYLEUGLU
12   GLUMETTHRGLYPHESERLYSTHRTHRPHE

Samples:

sample_1: sf3636, [U-100% 13C; U-100% 15N], 0.7 mM; TRIS, [U-100% 2H], 10 mM; sodium chloride 300 mM; zinc sulphate 10 uM; DTT, [U-100% 2H], 10 mM; NaN3 0.01%; benzamidine 10 mM; inhibitor cocktail 1 x; H2O 90%; D2O 10%

sample_2: sf3636, [U-100% 13C; U-100% 15N], 0.5 mM; TRIS, [U-100% 2H], 10 mM; sodium chloride 300 mM; zinc sulphate 10 uM; DTT, [U-100% 2H], 10 mM; NaN3 0.01%; benzamidine 10 mM; inhibitor cocktail 1 x; D2O 100%

sample_3: sf3636, [U-7% 13C; U-100% 15N], 0.5 mM; TRIS, [U-100% 2H], 10 mM; sodium chloride 300 mM; zinc sulphate 10 uM; DTT, [U-100% 2H], 10 mM; NaN3 0.01%; benzamidine 10 mM; inhibitor cocktail 1 x; H2O 90%; D2O 10%

sample_conditions_1: ionic strength: 300 mM; pH: 7; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
3D HNCOsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D HBHA(CO)NHsample_1isotropicsample_conditions_1
3D HNCAsample_1isotropicsample_conditions_1
3D HCCH-TOCSYsample_1isotropicsample_conditions_1
3D CCH-TOCSYsample_1isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
3D 1H-13C NOESYsample_1isotropicsample_conditions_1
3D 1H-13C NOESYsample_2isotropicsample_conditions_1
3D 1H-13C NOESY aromaticsample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_3isotropicsample_conditions_1
2D 1H-15N HSQCsample_1isotropicsample_conditions_1

Software:

NMRPipe v2.3, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

MDDGUI v1.0, Gutmanas, Arrowsmith - processing

SPARKY v3.95, Goddard - data analysis

FMCGUI v2.4, Lemak, Arrowsmith - chemical shift assignment

CYANA v3.0, Guntert, Mumenthaler and Wuthrich - structure solution

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

AutoStruct, Huang, Tejero, Powers and Montelione - NMR structure quality assessment

PSVS, Bhattacharya and Montelione - NMR structure quality assessment

ABACUS, Lemak, Arrowsmith - chemical shift assignment

NMR spectrometers:

  • Bruker Avance 800 MHz
  • Bruker Avance 600 MHz

Related Database Links:

PDB
DBJ BAB37901 BAB87813 BAE77690 BAG79406 BAI28153
EMBL CAP78056 CAQ33926 CAR00570 CAR05225 CAR10416
GB AAB18579 AAC76626 AAG58746 AAN45083 AAN82857
REF NP_312505 NP_418059 NP_709376 WP_000573545 WP_000665666
SP P0ADK8 P0ADK9 P0ADL0
AlphaFold P0ADK8 P0ADK9 P0ADL0

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