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- PDB-5frw: crystal structure of the phenol-responsive sensory domain of the ... -

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Basic information

Entry
Database: PDB / ID: 5frw
Titlecrystal structure of the phenol-responsive sensory domain of the transcription activator PoxR with Phenol
ComponentsPositive phenol-degradative gene regulator
KeywordsTRANSCRIPTION / PHENOL / DMPR / ENHANCER-BINDING PROTEIN / ACTIVATOR / ATPASE FAMILY
Function / homology
Function and homology information


sequence-specific DNA binding / regulation of DNA-templated transcription / ATP binding / metal ion binding / identical protein binding
Similarity search - Function
Activator of aromatic catabolism / Activator of aromatic catabolism / 4-vinyl reductase, 4VR / V4R domain / V4R / AAA+ ATPase lid domain / Sigma-54 interaction domain ATP-binding region A signature. / Sigma-54 interaction domain, conserved site / Sigma-54 interaction domain C-terminal part signature. / Sigma-54 interaction domain, ATP-binding site 1 ...Activator of aromatic catabolism / Activator of aromatic catabolism / 4-vinyl reductase, 4VR / V4R domain / V4R / AAA+ ATPase lid domain / Sigma-54 interaction domain ATP-binding region A signature. / Sigma-54 interaction domain, conserved site / Sigma-54 interaction domain C-terminal part signature. / Sigma-54 interaction domain, ATP-binding site 1 / Sigma-54 interaction domain, ATP-binding site 2 / Sigma-54 interaction domain ATP-binding region B signature. / Sigma-54 interaction domain profile. / Sigma-54 interaction domain / RNA polymerase sigma factor 54 interaction domain / NO signalling/Golgi transport ligand-binding domain superfamily / DNA binding HTH domain, Fis-type / Bacterial regulatory protein, Fis family / Homeobox-like domain superfamily / ATPases associated with a variety of cellular activities / AAA+ ATPase domain / P-loop containing nucleoside triphosphate hydrolase
Similarity search - Domain/homology
PHENOL / Positive phenol-degradative gene regulator
Similarity search - Component
Biological speciesRalstonia sp. E2 (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MIR / Resolution: 2.1 Å
AuthorsPatil, V.V. / Woo, E.J.
CitationJournal: Structure / Year: 2016
Title: Structural Analysis of the Phenol-Responsive Sensory Domain of the Transcription Activator Poxr
Authors: Patil, V.V. / Park, K.-H. / Lee, S.-G. / Woo, E.J.
History
DepositionDec 23, 2015Deposition site: PDBE / Processing site: PDBE
Revision 1.0Apr 6, 2016Provider: repository / Type: Initial release
Revision 1.1Apr 13, 2016Group: Database references
Revision 1.2Apr 20, 2016Group: Database references
Revision 1.3May 8, 2024Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Other / Source and taxonomy / Structure summary
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / entity / entity_name_com / entity_src_gen / pdbx_database_status / pdbx_struct_conn_angle / struct_conn / struct_ref / struct_site
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _entity.pdbx_description / _entity_src_gen.pdbx_beg_seq_num / _entity_src_gen.pdbx_end_seq_num / _entity_src_gen.pdbx_gene_src_gene / _entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id / _entity_src_gen.pdbx_gene_src_scientific_name / _entity_src_gen.pdbx_host_org_scientific_name / _entity_src_gen.pdbx_host_org_strain / _entity_src_gen.pdbx_seq_type / _entity_src_gen.plasmid_name / _pdbx_database_status.status_code_sf / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id / _struct_ref.pdbx_align_begin / _struct_ref.pdbx_seq_one_letter_code / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: Positive phenol-degradative gene regulator
B: Positive phenol-degradative gene regulator
hetero molecules


Theoretical massNumber of molelcules
Total (without water)47,3096
Polymers46,9902
Non-polymers3194
Water1,35175
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area5100 Å2
ΔGint-22.8 kcal/mol
Surface area16470 Å2
MethodPISA
Unit cell
Length a, b, c (Å)46.946, 70.475, 104.852
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number19
Space group name H-MP212121

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Components

#1: Protein Positive phenol-degradative gene regulator


Mass: 23495.096 Da / Num. of mol.: 2 / Fragment: PHENOL BINDING DOMAIN, UNP RESIDUES 1-211
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Ralstonia sp. E2 (bacteria) / Gene: poxR / Variant: E2 / Plasmid: pET22B-CPD / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: O84957
#2: Chemical ChemComp-IPH / PHENOL


Mass: 94.111 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C6H6O
#3: Chemical ChemComp-ZN / ZINC ION


Mass: 65.409 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Zn
#4: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 75 / Source method: isolated from a natural source / Formula: H2O

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION

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Sample preparation

CrystalDensity Matthews: 1.85 Å3/Da / Density % sol: 33.36 % / Description: NONE

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Data collection

DiffractionMean temperature: 287 K
Diffraction sourceSource: SYNCHROTRON / Site: PAL/PLS / Beamline: 7A (6B, 6C1) / Wavelength: 0.97934
DetectorType: ADSC CCD / Detector: CCD
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97934 Å / Relative weight: 1
ReflectionResolution: 1.96→50 Å / Num. obs: 25436 / % possible obs: 98.8 % / Observed criterion σ(I): -3 / Redundancy: 6.8 % / Rmerge(I) obs: 0.05 / Net I/σ(I): 37.65
Reflection shellResolution: 1.96→1.99 Å / Redundancy: 4.8 % / Rmerge(I) obs: 0.54 / Mean I/σ(I) obs: 1.86 / % possible all: 88.5

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Processing

Software
NameVersionClassification
PHENIX(PHENIX.REFINE: 1.9_1692)refinement
PHENIXphasing
RefinementMethod to determine structure: MIR
Starting model: NONE

Resolution: 2.1→42.064 Å / SU ML: 0.23 / σ(F): 1.36 / Phase error: 26.53 / Stereochemistry target values: MLHL
RfactorNum. reflection% reflection
Rfree0.2462 2094 10.02 %
Rwork0.1945 --
obs0.1997 20902 99.61 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 2.1→42.064 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms3114 0 16 75 3205
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0083195
X-RAY DIFFRACTIONf_angle_d1.1664301
X-RAY DIFFRACTIONf_dihedral_angle_d15.2881170
X-RAY DIFFRACTIONf_chiral_restr0.045457
X-RAY DIFFRACTIONf_plane_restr0.005556
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.1001-2.14890.28831380.20561233X-RAY DIFFRACTION100
2.1489-2.20270.26641370.20971233X-RAY DIFFRACTION100
2.2027-2.26220.30331370.20641232X-RAY DIFFRACTION100
2.2622-2.32880.28171380.20941237X-RAY DIFFRACTION100
2.3288-2.4040.2951370.20771241X-RAY DIFFRACTION100
2.404-2.48990.28121390.21551249X-RAY DIFFRACTION100
2.4899-2.58950.28881380.20581240X-RAY DIFFRACTION100
2.5895-2.70740.26621400.20321235X-RAY DIFFRACTION100
2.7074-2.85010.26081390.21031239X-RAY DIFFRACTION100
2.8501-3.02860.3041360.21291271X-RAY DIFFRACTION100
3.0286-3.26240.24791420.21271246X-RAY DIFFRACTION100
3.2624-3.59050.25011400.19751273X-RAY DIFFRACTION100
3.5905-4.10970.2351400.18731263X-RAY DIFFRACTION100
4.1097-5.17630.2151460.17361291X-RAY DIFFRACTION100
5.1763-42.07220.20711470.18131325X-RAY DIFFRACTION96

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