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- PDB-2vqh: Crystal structure of PorB from Corynebacterium glutamicum (crysta... -

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Basic information

Entry
Database: PDB / ID: 2vqh
TitleCrystal structure of PorB from Corynebacterium glutamicum (crystal form II)
ComponentsPUTATIVE UNCHARACTERIZED PROTEIN CGL0972
KeywordsMEMBRANE PROTEIN / TRANSMEMBRANE / PORIN / MEMBRANE / TRANSPORT / ION TRANSPORT
Function / homology
Function and homology information


Alpha-helical porin B/porin C / Porin PorB/PorC / Alpha-helical PorB/PorC / Alpha helical Porin B / Arc Repressor Mutant, subunit A / Orthogonal Bundle / Mainly Alpha
Similarity search - Domain/homology
CACODYLATE ION / PorB
Similarity search - Component
Biological speciesCORYNEBACTERIUM GLUTAMICUM (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.89 Å
AuthorsZiegler, K. / Benz, R. / Schulz, G.E.
CitationJournal: J.Mol.Biol. / Year: 2008
Title: A Putative Alpha-Helical Porin from Corynebacterium Glutamicum.
Authors: Ziegler, K. / Benz, R. / Schulz, G.E.
History
DepositionMar 15, 2008Deposition site: PDBE / Processing site: PDBE
Revision 1.0May 20, 2008Provider: repository / Type: Initial release
Revision 1.1Jun 2, 2011Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Version format compliance
Remark 650 HELIX DETERMINATION METHOD: AUTHOR PROVIDED.

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: PUTATIVE UNCHARACTERIZED PROTEIN CGL0972
B: PUTATIVE UNCHARACTERIZED PROTEIN CGL0972
hetero molecules


Theoretical massNumber of molelcules
Total (without water)22,22113
Polymers21,2872
Non-polymers93411
Water0
1
A: PUTATIVE UNCHARACTERIZED PROTEIN CGL0972
hetero molecules


Theoretical massNumber of molelcules
Total (without water)11,2458
Polymers10,6441
Non-polymers6017
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPQS
2
B: PUTATIVE UNCHARACTERIZED PROTEIN CGL0972
hetero molecules


Theoretical massNumber of molelcules
Total (without water)10,9775
Polymers10,6441
Non-polymers3334
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPQS
Unit cell
Length a, b, c (Å)81.457, 81.457, 163.346
Angle α, β, γ (deg.)90.00, 90.00, 120.00
Int Tables number179
Space group name H-MP6522

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Components

#1: Protein PUTATIVE UNCHARACTERIZED PROTEIN CGL0972 / PORB / ANION-SPECIFIC PORIN / ANION-SPECIFIC PORIN PRECURSOR


Mass: 10643.550 Da / Num. of mol.: 2 / Fragment: RESIDUES 28-126
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) CORYNEBACTERIUM GLUTAMICUM (bacteria) / Production host: ESCHERICHIA COLI (E. coli) / References: UniProt: Q8NRS3
#2: Chemical
ChemComp-ZN / ZINC ION


Mass: 65.409 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: Zn
#3: Chemical ChemComp-CAC / CACODYLATE ION / dimethylarsinate / Cacodylic acid


Mass: 136.989 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C2H6AsO2

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION

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Sample preparation

CrystalDensity Matthews: 3.58 Å3/Da / Density % sol: 65.68 % / Description: NONE

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: SLS / Type: SLS / Wavelength: 1
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 2.89→70.53 Å / Num. obs: 7663 / % possible obs: 99.2 % / Observed criterion σ(I): 3 / Redundancy: 20.3 % / Rsym value: 0.08 / Net I/σ(I): 28.8
Reflection shellRedundancy: 21.4 % / Mean I/σ(I) obs: 8.1 / Rsym value: 0.48 / % possible all: 100

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Processing

SoftwareName: REFMAC / Version: 5.2.0019 / Classification: refinement
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.89→70.53 Å / Cor.coef. Fo:Fc: 0.909 / Cor.coef. Fo:Fc free: 0.913 / SU B: 21.338 / SU ML: 0.234 / Cross valid method: THROUGHOUT / ESU R: 0.482 / ESU R Free: 0.302 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. ATOM RECORD CONTAINS SUM OF TLS AND RESIDUAL B FACTORS. ANISOU RECORD CONTAINS SUM OF TLS AND RESIDUAL U FACTORS.
RfactorNum. reflection% reflectionSelection details
Rfree0.256 498 6.5 %RANDOM
Rwork0.247 ---
obs0.247 7163 99.2 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: BABINET MODEL WITH MASK
Displacement parametersBiso mean: 98.45 Å2
Baniso -1Baniso -2Baniso -3
1--0.17 Å2-0.08 Å20 Å2
2---0.17 Å20 Å2
3---0.25 Å2
Refinement stepCycle: LAST / Resolution: 2.89→70.53 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms1114 0 23 0 1137
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0080.0221149
X-RAY DIFFRACTIONr_bond_other_d
X-RAY DIFFRACTIONr_angle_refined_deg0.9451.9381563
X-RAY DIFFRACTIONr_angle_other_deg
X-RAY DIFFRACTIONr_dihedral_angle_1_deg3.8565146
X-RAY DIFFRACTIONr_dihedral_angle_2_deg38.31426.1457
X-RAY DIFFRACTIONr_dihedral_angle_3_deg17.06615171
X-RAY DIFFRACTIONr_dihedral_angle_4_deg10.138154
X-RAY DIFFRACTIONr_chiral_restr0.0720.2166
X-RAY DIFFRACTIONr_gen_planes_refined0.0030.02892
X-RAY DIFFRACTIONr_gen_planes_other
X-RAY DIFFRACTIONr_nbd_refined0.210.2511
X-RAY DIFFRACTIONr_nbd_other
X-RAY DIFFRACTIONr_nbtor_refined0.2970.2802
X-RAY DIFFRACTIONr_nbtor_other
X-RAY DIFFRACTIONr_xyhbond_nbd_refined0.1460.226
X-RAY DIFFRACTIONr_xyhbond_nbd_other
X-RAY DIFFRACTIONr_metal_ion_refined
X-RAY DIFFRACTIONr_metal_ion_other
X-RAY DIFFRACTIONr_symmetry_vdw_refined0.1920.242
X-RAY DIFFRACTIONr_symmetry_vdw_other
X-RAY DIFFRACTIONr_symmetry_hbond_refined0.1350.21
X-RAY DIFFRACTIONr_symmetry_hbond_other
X-RAY DIFFRACTIONr_symmetry_metal_ion_refined
X-RAY DIFFRACTIONr_symmetry_metal_ion_other
X-RAY DIFFRACTIONr_mcbond_it0.4571.5743
X-RAY DIFFRACTIONr_mcbond_other
X-RAY DIFFRACTIONr_mcangle_it0.79221127
X-RAY DIFFRACTIONr_mcangle_other
X-RAY DIFFRACTIONr_scbond_it0.9913484
X-RAY DIFFRACTIONr_scbond_other
X-RAY DIFFRACTIONr_scangle_it1.6414.5436
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
LS refinement shellResolution: 2.89→2.96 Å / Total num. of bins used: 20 /
RfactorNum. reflection
Rfree0.277 36
Rwork0.266 519
Refinement TLS params.

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

IDL11 (°2)L12 (°2)L13 (°2)L22 (°2)L23 (°2)L33 (°2)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2)T12 (Å2)T13 (Å2)T22 (Å2)T23 (Å2)T33 (Å2)Origin x (Å)Origin y (Å)Origin z (Å)
17.75074.6252-1.1056.0455-0.46278.99960.0061-0.426-0.0389-0.018-0.04070.24430.2367-0.00740.0347-0.58020.0211-0.0309-0.37260.0297-0.589-31.13826.8395.113
29.3763-7.39070.231611.93940.45016.24870.09210.07430.2017-0.04390.0016-0.19370.1947-0.0552-0.0937-0.6059-0.031-0.0233-0.4333-0.0186-0.4983-49.11626.376-4.15
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A13 - 88
2X-RAY DIFFRACTION2B17 - 88

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