[English] 日本語
Yorodumi
- PDB-6nsm: TetR family transcriptional regulator CifR C99T-C107S-C181R Cyste... -

+
Open data


ID or keywords:

Loading...

-
Basic information

Entry
Database: PDB / ID: 6nsm
TitleTetR family transcriptional regulator CifR C99T-C107S-C181R Cysteines mutant complexed with 26bp double-strand operator DNA
Components
  • (DNA (26-MER)) x 2
  • TetR family transcriptional regulator CifR
KeywordsTRANSCRIPTION/DNA / repressor / DNA-binding complex / epoxide sensing protein / TRANSCRIPTION-DNA complex
Function / homology
Function and homology information


regulation of biosynthetic process / regulation of primary metabolic process / DNA-binding transcription repressor activity / protein-DNA complex / transcription cis-regulatory region binding / negative regulation of DNA-templated transcription / DNA binding
Similarity search - Function
Tetracyclin repressor-like, C-terminal domain superfamily / Bacterial regulatory proteins, tetR family / DNA-binding HTH domain, TetR-type / TetR-type HTH domain profile. / Homeobox-like domain superfamily
Similarity search - Domain/homology
DNA / DNA (> 10) / Putative transcriptional regulator / CifR
Similarity search - Component
Biological speciesPseudomonas aeruginosa UCBPP-PA14 (bacteria)
Pseudomonas aeruginosa (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.8 Å
AuthorsHe, S. / Simard, A.R. / Madden, D.R.
Funding support United States, 4items
OrganizationGrant numberCountry
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)R01-AI091699 United States
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)P20-GM113132 United States
National Institutes of Health/National Institute of Diabetes and Digestive and Kidney Disease (NIH/NIDDK)P30-DK117469 United States
Cystic Fibrosis FoundationSTANTO19R0 United States
CitationJournal: Biorxiv / Year: 2024
Title: Molecular basis for the transcriptional regulation of an epoxide-based virulence circuit in Pseudomonas aeruginosa
Authors: He, S. / Taher, N.M. / Simard, A.R. / Hvorecny, K.L. / Ragusa, M.J. / Bahl, C.D. / Hickman, A.B. / Dyda, F. / Madden, D.R.
History
DepositionJan 25, 2019Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jan 29, 2020Provider: repository / Type: Initial release
Revision 1.1Oct 11, 2023Group: Advisory / Data collection ...Advisory / Data collection / Database references / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / pdbx_unobs_or_zero_occ_atoms
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession
Revision 1.2Jan 31, 2024Group: Database references / Source and taxonomy / Structure summary
Category: citation / citation_author ...citation / citation_author / entity / entity_name_com / entity_src_gen / struct_ref / struct_ref_seq / struct_ref_seq_dif
Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.pdbx_database_id_DOI / _citation.title / _citation.year / _entity.pdbx_description / _entity_src_gen.pdbx_gene_src_gene / _struct_ref.db_code / _struct_ref.pdbx_db_accession / _struct_ref_seq.pdbx_db_accession / _struct_ref_seq_dif.pdbx_seq_db_accession_code
Revision 1.3Feb 14, 2024Group: Source and taxonomy / Structure summary / Category: entity / entity_src_gen
Item: _entity.pdbx_description / _entity_src_gen.gene_src_strain ..._entity.pdbx_description / _entity_src_gen.gene_src_strain / _entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id / _entity_src_gen.pdbx_gene_src_scientific_name
Revision 2.0Jul 17, 2024Group: Advisory / Atomic model ...Advisory / Atomic model / Author supporting evidence / Data collection / Database references / Derived calculations / Other / Refinement description / Source and taxonomy / Structure summary
Category: atom_site / atom_site_anisotrop ...atom_site / atom_site_anisotrop / audit_author / cell / citation_author / entity / entity_src_gen / ndb_struct_na_base_pair / ndb_struct_na_base_pair_step / pdbx_audit_support / pdbx_contact_author / pdbx_database_related / pdbx_nonpoly_scheme / pdbx_poly_seq_scheme / pdbx_refine_tls / pdbx_refine_tls_group / pdbx_related_exp_data_set / pdbx_struct_assembly_prop / pdbx_unobs_or_zero_occ_atoms / pdbx_unobs_or_zero_occ_residues / pdbx_validate_rmsd_angle / pdbx_validate_rmsd_bond / pdbx_validate_torsion / refine / refine_hist / refine_ls_restr / refine_ls_shell / reflns / reflns_shell / software / struct_conf / struct_conn / symmetry
Item: _cell.volume / _entity.pdbx_number_of_molecules ..._cell.volume / _entity.pdbx_number_of_molecules / _entity_src_gen.pdbx_gene_src_scientific_name / _entity_src_gen.pdbx_host_org_ncbi_taxonomy_id / _entity_src_gen.pdbx_host_org_scientific_name / _entity_src_gen.pdbx_host_org_variant / _entity_src_gen.pdbx_host_org_vector_type / _entity_src_gen.plasmid_name / _pdbx_contact_author.address_2 / _pdbx_contact_author.id / _pdbx_contact_author.phone / _pdbx_poly_seq_scheme.auth_mon_id / _pdbx_poly_seq_scheme.auth_seq_num / _pdbx_poly_seq_scheme.pdb_mon_id / _pdbx_struct_assembly_prop.value / _refine.B_iso_mean / _refine.ls_R_factor_R_free / _refine.ls_R_factor_R_work / _refine.ls_R_factor_obs / _refine.ls_d_res_low / _refine.ls_number_reflns_R_work / _refine.ls_number_reflns_obs / _refine.overall_SU_ML / _refine.pdbx_overall_phase_error / _refine.pdbx_solvent_vdw_probe_radii / _refine.pdbx_stereochemistry_target_values / _refine.solvent_model_details / _refine_hist.d_res_low / _refine_hist.number_atoms_solvent / _refine_hist.number_atoms_total / _refine_hist.pdbx_number_atoms_protein / _refine_ls_restr.dev_ideal / _refine_ls_restr.number / _refine_ls_restr.type / _refine_ls_shell.R_factor_R_free / _refine_ls_shell.R_factor_R_work / _refine_ls_shell.d_res_high / _refine_ls_shell.d_res_low / _refine_ls_shell.number_reflns_R_work / _refine_ls_shell.percent_reflns_obs / _reflns.B_iso_Wilson_estimate / _reflns.d_resolution_low / _reflns.number_obs / _reflns.pdbx_CC_star / _reflns.pdbx_Rmerge_I_obs / _reflns.pdbx_Rpim_I_all / _reflns.pdbx_netI_over_sigmaI / _reflns.percent_possible_obs / _reflns_shell.Rmerge_I_obs / _reflns_shell.meanI_over_sigI_obs / _reflns_shell.number_unique_obs / _reflns_shell.pdbx_CC_half / _reflns_shell.pdbx_CC_star / _reflns_shell.pdbx_Rpim_I_all / _reflns_shell.pdbx_Rrim_I_all / _reflns_shell.pdbx_redundancy / _reflns_shell.percent_possible_all / _struct_conf.beg_auth_comp_id / _struct_conf.beg_auth_seq_id / _struct_conf.beg_label_comp_id / _struct_conf.beg_label_seq_id / _struct_conf.end_auth_comp_id / _struct_conf.end_auth_seq_id / _struct_conf.end_label_comp_id / _struct_conf.end_label_seq_id / _struct_conf.pdbx_PDB_helix_length / _symmetry.space_group_name_Hall
Description: Real space R-factor
Details: Incorporated TLS and nucleic acid secondary structure restraints into refinement and made manual corrections to improve overall model geometry and clash resolution.
Provider: author / Type: Coordinate replacement

-
Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

-
Assembly

Deposited unit
A: TetR family transcriptional regulator CifR
B: TetR family transcriptional regulator CifR
C: DNA (26-MER)
D: DNA (26-MER)


Theoretical massNumber of molelcules
Total (without water)59,9154
Polymers59,9154
Non-polymers00
Water1267
1


  • Idetical with deposited unit
  • defined by author&software
  • Evidence: gel filtration, Gel filtration indicates the protein alone is a dimer., native gel electrophoresis, EMSA indicates the protein dimer could form complex with 26bp double-strand operator DNA ...Evidence: gel filtration, Gel filtration indicates the protein alone is a dimer., native gel electrophoresis, EMSA indicates the protein dimer could form complex with 26bp double-strand operator DNA at the following condition: 25mM HEPES pH7.5 150mM NaCl 0.5mM DTT (optional)
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area9780 Å2
ΔGint-55 kcal/mol
Surface area22710 Å2
MethodPISA
Unit cell
Length a, b, c (Å)64.329, 167.897, 82.538
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number18
Space group name H-MP21212
Space group name HallP22ab

-
Components

#1: Protein TetR family transcriptional regulator CifR


Mass: 21973.900 Da / Num. of mol.: 2 / Mutation: C99T,C107S,C181R
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Pseudomonas aeruginosa UCBPP-PA14 (bacteria)
Strain: UCBPP-PA14 / Gene: PA14_26140 / Plasmid: pET-16b / Production host: Escherichia coli BL21(DE3) (bacteria) / Variant (production host): Rosetta 2 (DE3) / References: UniProt: A0A0H2ZCS5, UniProt: Q9HZR6*PLUS
#2: DNA chain DNA (26-MER)


Mass: 7941.160 Da / Num. of mol.: 1 / Source method: obtained synthetically / Source: (synth.) Pseudomonas aeruginosa (bacteria)
#3: DNA chain DNA (26-MER)


Mass: 8026.255 Da / Num. of mol.: 1 / Source method: obtained synthetically / Source: (synth.) Pseudomonas aeruginosa (bacteria)
#4: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 7 / Source method: isolated from a natural source / Formula: H2O

-
Experimental details

-
Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

-
Sample preparation

CrystalDensity Matthews: 3.78 Å3/Da / Density % sol: 67.47 %
Crystal growTemperature: 291 K / Method: vapor diffusion, hanging drop / pH: 7.9
Details: 0.1 M Tris, pH 7.9, 0.2 M magnesium chloride, 18% PEG4000

-
Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: NSLS-II / Beamline: 17-ID-2 / Wavelength: 0.979303 Å
DetectorType: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Jun 5, 2017
RadiationMonochromator: double crystal Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.979303 Å / Relative weight: 1
ReflectionResolution: 2.8→27.98 Å / Num. obs: 22709 / % possible obs: 99.68 % / Redundancy: 13.5 % / Biso Wilson estimate: 70.58 Å2 / CC1/2: 0.999 / CC star: 1 / Rmerge(I) obs: 0.1588 / Rpim(I) all: 0.04456 / Rrim(I) all: 0.163 / Net I/σ(I): 15.16
Reflection shellResolution: 2.8→2.9 Å / Redundancy: 14.1 % / Rmerge(I) obs: 1.623 / Mean I/σ(I) obs: 1.55 / Num. unique obs: 2226 / CC1/2: 0.654 / CC star: 0.889 / Rpim(I) all: 0.4435 / Rrim(I) all: 1.683 / % possible all: 100

-
Processing

Software
NameVersionClassification
PHENIX1.20.1_4487refinement
XDSdata reduction
XSCALEdata scaling
PHASERphasing
Cootmodel building
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB entry 6NSN
Resolution: 2.8→27.98 Å / SU ML: 0.3638 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 27.5013
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2478 1158 5.11 %
Rwork0.2277 21520 -
obs0.2288 22678 99.83 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 79.96 Å2
Refinement stepCycle: LAST / Resolution: 2.8→27.98 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms3019 1060 0 7 4086
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00424285
X-RAY DIFFRACTIONf_angle_d0.56956014
X-RAY DIFFRACTIONf_chiral_restr0.0399657
X-RAY DIFFRACTIONf_plane_restr0.0045614
X-RAY DIFFRACTIONf_dihedral_angle_d22.63331684
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.8-2.930.35451160.30792666X-RAY DIFFRACTION100
2.93-3.080.34581740.31492629X-RAY DIFFRACTION99.96
3.08-3.270.28721140.24322647X-RAY DIFFRACTION99.17
3.27-3.530.25941740.23282621X-RAY DIFFRACTION99.79
3.53-3.880.22911160.21262710X-RAY DIFFRACTION99.96
3.88-4.440.22731740.20442649X-RAY DIFFRACTION100
4.44-5.590.24261160.21512763X-RAY DIFFRACTION100
5.59-27.980.23111740.22542835X-RAY DIFFRACTION99.77
Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

IDL112)L122)L132)L222)L232)L332)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T112)T122)T132)T222)T232)T332)Origin x (Å)Origin y (Å)Origin z (Å)
13.94651435354-1.046919564892.979351302472.27524946552-0.9412564337813.59768829125-0.2745551716190.2452907670770.492559873803-0.1723220533040.0418574771943-0.0109996033024-0.5168481965340.292357548740.2230832615330.462688877654-0.04599618628890.01280790370040.378574354851-0.0003319648870750.37785358259443.017494712452.958494257766.9253161022
23.188993291760.6956393448332.035480693261.926400874920.4761026659813.011766803890.1941673226440.258553555919-0.537842923596-0.2552420018880.05502347734980.1056927604730.5321251241390.200211521293-0.2233081119660.4752839421340.0497554200895-0.0006283755045720.385996695734-0.0501508546550.53887301100441.86774498229.049239335468.1002604177
31.897061239050.04765259313820.008966538673651.998689183311.221219271071.30175520040.3988910627730.693801143705-0.296326108965-1.70031469734-0.3477269965031.561043966010.256094249079-0.1986224635470.02573315112871.25074217853-0.0460899948791-0.5504773066490.770003416566-0.1004469431411.1441705759417.96066765340.912927453244.1211519576
41.47263818203-0.3201960709560.06131332233421.312767661680.670885856421.706203440830.2311130277360.398862009398-0.0183311876929-1.45662356475-0.5752013031151.591287874590.0553521256134-0.2833742533380.3408205417641.080331865620.0600601947423-0.4638219017330.776416561967-0.0834166393581.1111768683417.096869525841.162189710645.0016941888
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11Chain AAA4 - 1961 - 193
22Chain BBB5 - 1961 - 192
33Chain CCC1 - 26
44Chain DDD1 - 26

+
About Yorodumi

-
News

-
Feb 9, 2022. New format data for meta-information of EMDB entries

New format data for meta-information of EMDB entries

  • Version 3 of the EMDB header file is now the official format.
  • The previous official version 1.9 will be removed from the archive.

Related info.:EMDB header

External links:wwPDB to switch to version 3 of the EMDB data model

-
Aug 12, 2020. Covid-19 info

Covid-19 info

URL: https://pdbjlvh1.pdbj.org/emnavi/covid19.php

New page: Covid-19 featured information page in EM Navigator.

Related info.:Covid-19 info / Mar 5, 2020. Novel coronavirus structure data

+
Mar 5, 2020. Novel coronavirus structure data

Novel coronavirus structure data

Related info.:Yorodumi Speices / Aug 12, 2020. Covid-19 info

External links:COVID-19 featured content - PDBj / Molecule of the Month (242):Coronavirus Proteases

+
Jan 31, 2019. EMDB accession codes are about to change! (news from PDBe EMDB page)

EMDB accession codes are about to change! (news from PDBe EMDB page)

  • The allocation of 4 digits for EMDB accession codes will soon come to an end. Whilst these codes will remain in use, new EMDB accession codes will include an additional digit and will expand incrementally as the available range of codes is exhausted. The current 4-digit format prefixed with “EMD-” (i.e. EMD-XXXX) will advance to a 5-digit format (i.e. EMD-XXXXX), and so on. It is currently estimated that the 4-digit codes will be depleted around Spring 2019, at which point the 5-digit format will come into force.
  • The EM Navigator/Yorodumi systems omit the EMD- prefix.

Related info.:Q: What is EMD? / ID/Accession-code notation in Yorodumi/EM Navigator

External links:EMDB Accession Codes are Changing Soon! / Contact to PDBj

+
Jul 12, 2017. Major update of PDB

Major update of PDB

  • wwPDB released updated PDB data conforming to the new PDBx/mmCIF dictionary.
  • This is a major update changing the version number from 4 to 5, and with Remediation, in which all the entries are updated.
  • In this update, many items about electron microscopy experimental information are reorganized (e.g. em_software).
  • Now, EM Navigator and Yorodumi are based on the updated data.

External links:wwPDB Remediation / Enriched Model Files Conforming to OneDep Data Standards Now Available in the PDB FTP Archive

-
Yorodumi

Thousand views of thousand structures

  • Yorodumi is a browser for structure data from EMDB, PDB, SASBDB, etc.
  • This page is also the successor to EM Navigator detail page, and also detail information page/front-end page for Omokage search.
  • The word "yorodu" (or yorozu) is an old Japanese word meaning "ten thousand". "mi" (miru) is to see.

Related info.:EMDB / PDB / SASBDB / Comparison of 3 databanks / Yorodumi Search / Aug 31, 2016. New EM Navigator & Yorodumi / Yorodumi Papers / Jmol/JSmol / Function and homology information / Changes in new EM Navigator and Yorodumi

Read more