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- PDB-1mjq: METHIONINE REPRESSOR MUTANT (Q44K) PLUS COREPRESSOR (S-ADENOSYL M... -

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Basic information

Entry
Database: PDB / ID: 1mjq
TitleMETHIONINE REPRESSOR MUTANT (Q44K) PLUS COREPRESSOR (S-ADENOSYL METHIONINE) COMPLEXED TO AN ALTERED MET CONSENSUS OPERATOR SEQUENCE
Components
  • METHIONINE REPRESSOR
  • MUTATED MET CONSENSUS OPERATOR DUPLEX
KeywordsTRANSCRIPTION/DNA / TRANSCRIPTION REGULATION / METJ / METHIONINE REPRESSOR / SHEET-HELIX-HELIX / S-ADENOSYL METHIONINE / DNA / COMPLEX (TRANSCRIPTION REGULATION-DNA) / TRANSCRIPTION-DNA COMPLEX
Function / homology
Function and homology information


methionine biosynthetic process / DNA-binding transcription factor activity / negative regulation of DNA-templated transcription / DNA binding / cytosol
Similarity search - Function
MET Apo-Repressor, subunit A / MET Apo-Repressor, subunit A / Methionine repressor MetJ / Methionine repressor MetJ domain superfamily / Met Apo-repressor, MetJ / Ribbon-helix-helix / Orthogonal Bundle / Mainly Alpha
Similarity search - Domain/homology
S-ADENOSYLMETHIONINE / DNA / DNA (> 10) / Met repressor
Similarity search - Component
Biological speciesEscherichia coli (E. coli)
MethodX-RAY DIFFRACTION / SYNCHROTRON / DIFFERENCE FOURIER METHODS / Resolution: 2.4 Å
AuthorsGarvie, C.W. / Phillips, S.E.V.
CitationJournal: Structure Fold.Des. / Year: 2000
Title: Direct and indirect readout in mutant Met repressor-operator complexes.
Authors: Garvie, C.W. / Phillips, S.E.
History
DepositionJan 30, 1998Deposition site: NDB / Processing site: NDB
Revision 1.0Aug 2, 1999Provider: repository / Type: Initial release
Revision 1.1May 22, 2008Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Version format compliance
Revision 1.3Nov 3, 2021Group: Database references / Derived calculations / Category: database_2 / struct_ref_seq_dif / struct_site
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id
Revision 1.4Aug 2, 2023Group: Refinement description / Category: pdbx_initial_refinement_model

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
E: MUTATED MET CONSENSUS OPERATOR DUPLEX
F: MUTATED MET CONSENSUS OPERATOR DUPLEX
K: MUTATED MET CONSENSUS OPERATOR DUPLEX
L: MUTATED MET CONSENSUS OPERATOR DUPLEX
A: METHIONINE REPRESSOR
B: METHIONINE REPRESSOR
C: METHIONINE REPRESSOR
D: METHIONINE REPRESSOR
G: METHIONINE REPRESSOR
H: METHIONINE REPRESSOR
I: METHIONINE REPRESSOR
J: METHIONINE REPRESSOR
hetero molecules


Theoretical massNumber of molelcules
Total (without water)122,68820
Polymers119,50012
Non-polymers3,1878
Water3,351186
1
E: MUTATED MET CONSENSUS OPERATOR DUPLEX
F: MUTATED MET CONSENSUS OPERATOR DUPLEX
A: METHIONINE REPRESSOR
B: METHIONINE REPRESSOR
C: METHIONINE REPRESSOR
D: METHIONINE REPRESSOR
hetero molecules


Theoretical massNumber of molelcules
Total (without water)61,34410
Polymers59,7506
Non-polymers1,5944
Water1086
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
K: MUTATED MET CONSENSUS OPERATOR DUPLEX
L: MUTATED MET CONSENSUS OPERATOR DUPLEX
G: METHIONINE REPRESSOR
H: METHIONINE REPRESSOR
I: METHIONINE REPRESSOR
J: METHIONINE REPRESSOR
hetero molecules


Theoretical massNumber of molelcules
Total (without water)61,34410
Polymers59,7506
Non-polymers1,5944
Water1086
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)119.420, 119.420, 84.830
Angle α, β, γ (deg.)90.00, 90.00, 120.00
Int Tables number145
Space group name H-MP32

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Components

#1: DNA chain
MUTATED MET CONSENSUS OPERATOR DUPLEX


Mass: 5817.808 Da / Num. of mol.: 4 / Source method: obtained synthetically
Details: SELF-COMPLIMENTARY SEQUENCE BASED ON THE UNDERLYING CONSENSUS SEQUENCE OF NATURALLY OCCURRING MET OPERATORS BUT WITH TWO CG BASE-STEPS MUTATED TO TA
#2: Protein
METHIONINE REPRESSOR


Mass: 12028.607 Da / Num. of mol.: 8 / Mutation: Q44K
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Escherichia coli (E. coli) / Gene: METJ / Production host: Escherichia coli (E. coli) / References: UniProt: P0A8U6
#3: Chemical
ChemComp-SAM / S-ADENOSYLMETHIONINE


Mass: 398.437 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C15H22N6O5S
#4: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 186 / Source method: isolated from a natural source / Formula: H2O

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 2

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Sample preparation

CrystalDensity Matthews: 2.91 Å3/Da / Density % sol: 58 %
Description: THE FULL COMPLEX WAS USED AS A SEARCH MODEL FOR MOLECULAR REPLACEMENT, THE SECOND HALF OF THE METJ COMPLEX FROM 1CMA BEING GENERATED BY THE RELEVANT CRYSTALLOGRAPHIC TWO-FOLD.
Crystal growpH: 7
Details: PROTEIN (10MG/ML) + SAM(1.5MG/ML) + DNA (4MG/ML) WAS CRYSTALLISED FROM 28-38% MPD, 100MM SODIUM CACODYLATE BUFFER, PH 6.0-7.0, 40MM CACL2
Components of the solutions
IDNameCrystal-IDSol-ID
1PROTEIN11
2SAM11
3DNA11
4MPD11
5SODIUM CACODYLATE11
6CaCl211
Crystal
*PLUS
Crystal grow
*PLUS
pH: 7 / Method: vapor diffusion, sitting drop
Components of the solutions
*PLUS
IDConc.Common nameCrystal-IDSol-IDChemical formula
110 mg/mlprotein1drop
24 mg/mlDNA1drop
31.5 mg/mlSAM1drop
420 mM1dropMgCl2
520 mM1dropCaCl2
610 mMsodium cacodylate1drop
720 mMsodium cacodylate1reservoir
828-38 %MPD1reservoir

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: ESRF / Beamline: ID2 / Wavelength: 0.99
DetectorType: MARRESEARCH / Detector: IMAGE PLATE / Date: Apr 1, 1997 / Details: RHODIUM COATED MIRROR
RadiationMonochromator: SILICON (111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.99 Å / Relative weight: 1
ReflectionResolution: 2.4→27.17 Å / Num. obs: 125697 / % possible obs: 97.8 % / Observed criterion σ(I): 0 / Redundancy: 2.4 % / Biso Wilson estimate: 40.8 Å2 / Rmerge(I) obs: 0.046 / Net I/σ(I): 10.4
Reflection shellResolution: 2.4→2.53 Å / Redundancy: 1.9 % / Rmerge(I) obs: 0.046 / Mean I/σ(I) obs: 3.7 / Rsym value: 0.197 / % possible all: 97.8
Reflection
*PLUS
Num. obs: 51762 / Num. measured all: 125697
Reflection shell
*PLUS
% possible obs: 97.8 % / Rmerge(I) obs: 0.197

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Processing

Software
NameVersionClassification
AMoREphasing
X-PLOR3.86refinement
MOSFLMdata reduction
CCP4data scaling
RefinementMethod to determine structure: DIFFERENCE FOURIER METHODS
Starting model: PDB ENTRY 1CMA

1cma


Resolution: 2.4→27.3 Å / Rfactor Rfree error: 0.005 / Data cutoff high absF: 10000000 / Data cutoff low absF: 0.001 / Isotropic thermal model: RESTRAINED / Cross valid method: THROUGHOUT / σ(F): 0
Details: BULK SOLVENT MODEL USED. IN GENERAL, ALL EIGHT MONOMERS DISPLAY LITTLE OR NO DENSITY FOR THE FIRST TWO RESIDUES AND A VARIED DEGREE OF DISCONTINUOUS AND/OR ILL-DEFINED DENSITY FOR THE ...Details: BULK SOLVENT MODEL USED. IN GENERAL, ALL EIGHT MONOMERS DISPLAY LITTLE OR NO DENSITY FOR THE FIRST TWO RESIDUES AND A VARIED DEGREE OF DISCONTINUOUS AND/OR ILL-DEFINED DENSITY FOR THE REGIONS 13 - 18, 76 - 83, AND 90 - 104.
RfactorNum. reflection% reflectionSelection details
Rfree0.268 2538 5.6 %RANDOM
Rwork0.223 ---
obs0.223 45112 85.3 %-
Displacement parametersBiso mean: 62.4 Å2
Refine analyze
FreeObs
Luzzati coordinate error0.43 Å0.38 Å
Luzzati d res low-5 Å
Luzzati sigma a0.64 Å0.57 Å
Refinement stepCycle: LAST / Resolution: 2.4→27.3 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms6760 1544 216 186 8706
Refine LS restraints
Refine-IDTypeDev ideal
X-RAY DIFFRACTIONx_bond_d0.007
X-RAY DIFFRACTIONx_bond_d_na
X-RAY DIFFRACTIONx_bond_d_prot
X-RAY DIFFRACTIONx_angle_d
X-RAY DIFFRACTIONx_angle_d_na
X-RAY DIFFRACTIONx_angle_d_prot
X-RAY DIFFRACTIONx_angle_deg1.2
X-RAY DIFFRACTIONx_angle_deg_na
X-RAY DIFFRACTIONx_angle_deg_prot
X-RAY DIFFRACTIONx_dihedral_angle_d24.4
X-RAY DIFFRACTIONx_dihedral_angle_d_na
X-RAY DIFFRACTIONx_dihedral_angle_d_prot
X-RAY DIFFRACTIONx_improper_angle_d1.26
X-RAY DIFFRACTIONx_improper_angle_d_na
X-RAY DIFFRACTIONx_improper_angle_d_prot
X-RAY DIFFRACTIONx_mcbond_it
X-RAY DIFFRACTIONx_mcangle_it
X-RAY DIFFRACTIONx_scbond_it
X-RAY DIFFRACTIONx_scangle_it
LS refinement shellResolution: 2.4→2.46 Å / Rfactor Rfree error: 0.045 / Total num. of bins used: 15
RfactorNum. reflection% reflection
Rfree0.503 124 6.3 %
Rwork0.383 1857 -
obs--56.3 %
Xplor file
Refine-IDSerial noParam fileTopol file
X-RAY DIFFRACTION1PROTEIN_REP.PARAMTOPHCSDX.PRO
X-RAY DIFFRACTION2DNA-RNA_REP.PARAMDNA-RNA.TOP
X-RAY DIFFRACTION3PARAMETER.ELEMENTSTOPOLOGY.ELEMENTS
X-RAY DIFFRACTION4SAM.PARSAM.TOP
Software
*PLUS
Name: X-PLOR / Version: 3.86 / Classification: refinement
Refine LS restraints
*PLUS
Refine-IDTypeDev ideal
X-RAY DIFFRACTIONx_dihedral_angle_d
X-RAY DIFFRACTIONx_dihedral_angle_deg24.4
X-RAY DIFFRACTIONx_improper_angle_d
X-RAY DIFFRACTIONx_improper_angle_deg1.26

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