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- PDB-2cg4: Structure of E.coli AsnC -

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Basic information

Entry
Database: PDB / ID: 2cg4
TitleStructure of E.coli AsnC
ComponentsREGULATORY PROTEIN ASNC
KeywordsTRANSCRIPTION / ASNC / DNA BINDING / FFRP / LRP FAMILY / DNA-BINDING / TRANSCRIPTION REGULATION
Function / homology
Function and homology information


amino acid binding / response to amino acid / sequence-specific DNA binding / negative regulation of transcription, DNA-templated / DNA-binding transcription factor activity / positive regulation of transcription, DNA-templated
Winged helix-like DNA-binding domain superfamily / Transcription regulator HTH, AsnC-type, conserved site / Lrp/AsnC ligand binding domain / Winged helix DNA-binding domain superfamily / Transcription regulator AsnC-type / Transcription regulator AsnC/Lrp, ligand binding domain / ArsR-like helix-turn-helix domain / Dimeric alpha-beta barrel / AsnC-type HTH domain / Winged helix-turn-helix DNA-binding ...Winged helix-like DNA-binding domain superfamily / Transcription regulator HTH, AsnC-type, conserved site / Lrp/AsnC ligand binding domain / Winged helix DNA-binding domain superfamily / Transcription regulator AsnC-type / Transcription regulator AsnC/Lrp, ligand binding domain / ArsR-like helix-turn-helix domain / Dimeric alpha-beta barrel / AsnC-type HTH domain / Winged helix-turn-helix DNA-binding / Lrp/AsnC effector binding domain/regulation of amino acid metabolism (RAM) domain / Winged helix-like DNA-binding domain superfamily/Winged helix DNA-binding domain / Arc Repressor Mutant, subunit A / Alpha-Beta Plaits / 2-Layer Sandwich / Orthogonal Bundle / Mainly Alpha / Alpha Beta
Regulatory protein AsnC
Biological speciesESCHERICHIA COLI (E. coli)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.4 Å
AuthorsThaw, P. / Sedelnikova, S.E. / Muranova, T. / Wiese, S. / Ayora, S. / Alonso, J.C. / Brinkman, A.B. / Akerboom, J. / van der Oost, J. / Rafferty, J.B.
CitationJournal: Nucleic Acids Res. / Year: 2006
Title: Structural Insight Into Gene Transcriptional Regulation and Effector Binding by the Lrp/Asnc Family.
Authors: Thaw, P. / Sedelnikova, S.E. / Muranova, T. / Wiese, S. / Ayora, S. / Alonso, J.C. / Brinkman, A.B. / Akerboom, J. / Van Der Oost, J. / Rafferty, J.B.
Validation Report
SummaryFull reportAbout validation report
History
DepositionFeb 27, 2006Deposition site: PDBE / Processing site: PDBE
Revision 1.0Apr 4, 2006Provider: repository / Type: Initial release
Revision 1.1May 8, 2011Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Version format compliance
Remark 700 SHEET DETERMINATION METHOD: DSSP THE SHEETS PRESENTED AS "AB" IN EACH CHAIN ON SHEET RECORDS BELOW ... SHEET DETERMINATION METHOD: DSSP THE SHEETS PRESENTED AS "AB" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN 8-STRANDED BARREL THIS IS REPRESENTED BY A 9-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL.

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: REGULATORY PROTEIN ASNC
B: REGULATORY PROTEIN ASNC
hetero molecules


Theoretical massNumber of molelcules
Total (without water)34,2465
Polymers33,9572
Non-polymers2893
Water2,432135
1
A: REGULATORY PROTEIN ASNC
B: REGULATORY PROTEIN ASNC
hetero molecules

A: REGULATORY PROTEIN ASNC
B: REGULATORY PROTEIN ASNC
hetero molecules

A: REGULATORY PROTEIN ASNC
B: REGULATORY PROTEIN ASNC
hetero molecules

A: REGULATORY PROTEIN ASNC
B: REGULATORY PROTEIN ASNC
hetero molecules


Theoretical massNumber of molelcules
Total (without water)136,98420
Polymers135,8308
Non-polymers1,15412
Water1448
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation4_555y,-x,z1
crystal symmetry operation3_555-y,x,z1
crystal symmetry operation2_555-x,-y,z1
MethodPQS
Unit cell
γ
α
β
Length a, b, c (Å)103.117, 103.117, 52.401
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number75
Space group name H-MP4
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11A
21B

NCS domain segments:
Dom-IDComponent-IDEns-IDRefine codeAuth asym-IDAuth seq-ID
1114A70 - 150
2114B70 - 150

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Components

#1: Protein REGULATORY PROTEIN ASNC


Mass: 16978.705 Da / Num. of mol.: 2 / Mutation: YES
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) ESCHERICHIA COLI (E. coli) / Strain: B834(DE3) / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): B834(DE3) / References: UniProt: P0ACI6
#2: Chemical ChemComp-ASN / ASPARAGINE / Asparagine


Mass: 132.118 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C4H8N2O3
#3: Chemical ChemComp-MG / MAGNESIUM ION / Magnesium


Mass: 24.305 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Mg
#4: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 135 / Source method: isolated from a natural source / Formula: H2O
Compound detailsENGINEERED RESIDUE IN CHAIN A, GLY 37 TO GLU ENGINEERED RESIDUE IN CHAIN B, GLY 37 TO GLU

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Experimental details

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Experiment

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

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Sample preparation

CrystalDensity Matthews: 4.1 Å3/Da / Density % sol: 69.3 %
Crystal growpH: 8.7
Details: 2.2M MAGNESIUM CHLORIDE, O.1M BICINE PH 8.7, 5MM L-ASPARAGINE

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: SRS / Beamline: PX14.1 / Wavelength: 1.488
DetectorType: ADSC CCD / Detector: CCD
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.488 Å / Relative weight: 1
ReflectionResolution: 2.4→30 Å / Num. obs: 21843 / % possible obs: 99.2 % / Observed criterion σ(I): 0 / Redundancy: 0 % / Rmerge(I) obs: 0.1 / Net I/σ(I): 9.8
Reflection shellResolution: 2.4→2.53 Å / Redundancy: 0 % / Rmerge(I) obs: 0.69 / Mean I/σ(I) obs: 1.7 / % possible all: 99.9

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Processing

Software
NameVersionClassification
REFMAC5.2.0019refinement
MOSFLMdata reduction
SCALAdata scaling
MOLREPphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: LOW RES ASNC FROM SELENO MET EXPERIMENT

Resolution: 2.4→30 Å / Cor.coef. Fo:Fc: 0.934 / Cor.coef. Fo:Fc free: 0.879 / SU B: 8.448 / SU ML: 0.197 / Cross valid method: THROUGHOUT / ESU R: 0.269 / ESU R Free: 0.249 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
RfactorNum. reflection% reflectionSelection details
Rfree0.294 1103 5.1 %RANDOM
Rwork0.229 ---
Obs0.232 20542 99.2 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK
Displacement parametersBiso mean: 41.33 Å2
Baniso -1Baniso -2Baniso -3
1--1.75 Å20 Å20 Å2
2---1.75 Å20 Å2
3---3.49 Å2
Refinement stepCycle: LAST / Resolution: 2.4→30 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms2300 0 19 135 2454
Refine LS restraints
Refinement-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0070.0222350
X-RAY DIFFRACTIONr_bond_other_d
X-RAY DIFFRACTIONr_angle_refined_deg0.9711.9793180
X-RAY DIFFRACTIONr_angle_other_deg
X-RAY DIFFRACTIONr_dihedral_angle_1_deg8.6175296
X-RAY DIFFRACTIONr_dihedral_angle_2_deg41.224.68194
X-RAY DIFFRACTIONr_dihedral_angle_3_deg21.49315428
X-RAY DIFFRACTIONr_dihedral_angle_4_deg17.9011512
X-RAY DIFFRACTIONr_chiral_restr0.0670.2382
X-RAY DIFFRACTIONr_gen_planes_refined0.0030.021706
X-RAY DIFFRACTIONr_gen_planes_other
X-RAY DIFFRACTIONr_nbd_refined0.2640.21108
X-RAY DIFFRACTIONr_nbd_other
X-RAY DIFFRACTIONr_nbtor_refined0.320.21599
X-RAY DIFFRACTIONr_nbtor_other
X-RAY DIFFRACTIONr_xyhbond_nbd_refined0.1810.2154
X-RAY DIFFRACTIONr_xyhbond_nbd_other
X-RAY DIFFRACTIONr_metal_ion_refined
X-RAY DIFFRACTIONr_metal_ion_other
X-RAY DIFFRACTIONr_symmetry_vdw_refined0.3380.269
X-RAY DIFFRACTIONr_symmetry_vdw_other
X-RAY DIFFRACTIONr_symmetry_hbond_refined0.2470.213
X-RAY DIFFRACTIONr_symmetry_hbond_other
X-RAY DIFFRACTIONr_symmetry_metal_ion_refined
X-RAY DIFFRACTIONr_symmetry_metal_ion_other
X-RAY DIFFRACTIONr_mcbond_it1.031.51513
X-RAY DIFFRACTIONr_mcbond_other
X-RAY DIFFRACTIONr_mcangle_it1.86922410
X-RAY DIFFRACTIONr_mcangle_other
X-RAY DIFFRACTIONr_scbond_it2.8293908
X-RAY DIFFRACTIONr_scbond_other
X-RAY DIFFRACTIONr_scangle_it4.5554.5770
X-RAY DIFFRACTIONr_scangle_other
X-RAY DIFFRACTIONr_long_range_B_refined
X-RAY DIFFRACTIONr_long_range_B_other
X-RAY DIFFRACTIONr_rigid_bond_restr
X-RAY DIFFRACTIONr_sphericity_free
X-RAY DIFFRACTIONr_sphericity_bonded
Refine LS restraints NCS

Dom-ID: 1 / Auth asym-ID: A / Ens-ID: 1 / Number: 642 / Refinement-ID: X-RAY DIFFRACTION

TypeRms dev position (Å)Weight position
medium positional0.120.5
medium thermal0.722
LS refinement shellResolution: 2.4→2.46 Å / Total num. of bins used: 20 /
RfactorNum. reflection
Rfree0.429 77
Rwork0.312 1531

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