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- PDB-3lzq: Crystal Structure Analysis of Manganese treated P19 protein from ... -

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Basic information

Entry
Database: PDB / ID: 3lzq
TitleCrystal Structure Analysis of Manganese treated P19 protein from Campylobacter jejuni at 1.41 A at pH 9
ComponentsP19 protein
KeywordsTRANSPORT PROTEIN / copper binding / iron transport / iron uptake / P19 delition
Function / homology
Function and homology information


Periplasmic metal-binding protein Tp34-type / Periplasmic metal-binding protein Tp34-type / Periplasmic metal-binding protein Tp34-type superfamily / Fe2+ transport protein / Immunoglobulin-like / Sandwich / Mainly Beta
Similarity search - Domain/homology
COPPER (II) ION / : / Iron transporter / Uncharacterized protein
Similarity search - Component
Biological speciesCampylobacter jejuni (Campylobacter)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.41 Å
AuthorsDoukov, T.I. / Chan, A.C.K. / Scofield, M. / Ramin, A.B. / Tom-Yew, S.A.L. / Murphy, M.E.P.
CitationJournal: J.Mol.Biol. / Year: 2010
Title: Structure and Function of P19, a High-Affinity Iron Transporter of the Human Pathogen Campylobacter jejuni.
Authors: Chan, A.C. / Doukov, T.I. / Scofield, M. / Tom-Yew, S.A. / Ramin, A.B. / Mackichan, J.K. / Gaynor, E.C. / Murphy, M.E.
History
DepositionMar 1, 2010Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jul 21, 2010Provider: repository / Type: Initial release
Revision 1.1Jul 13, 2011Group: Version format compliance
Revision 1.2Feb 21, 2024Group: Data collection / Database references / Derived calculations
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_struct_conn_angle / struct_conn / 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 / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_alt_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_comp_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr2_label_atom_id / _pdbx_struct_conn_angle.ptnr2_label_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_ptnr1_label_alt_id / _struct_conn.ptnr1_auth_asym_id / _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_asym_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_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id
Revision 1.3Apr 3, 2024Group: Refinement description / Category: pdbx_initial_refinement_model

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: P19 protein
B: P19 protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)35,6118
Polymers35,1822
Non-polymers4296
Water5,657314
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area3380 Å2
ΔGint-27 kcal/mol
Surface area14090 Å2
MethodPISA
Unit cell
Length a, b, c (Å)54.357, 73.619, 75.049
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number18
Space group name H-MP21212

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Components

#1: Protein P19 protein


Mass: 17590.859 Da / Num. of mol.: 2 / Fragment: residues 22-179
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Campylobacter jejuni (Campylobacter) / Strain: 81-176 / Gene: CJJ81176_1650, Gene Cj81176_1659 / Plasmid: pET19 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: A1W1R1, UniProt: A0A0H3PA01*PLUS
#2: Chemical ChemComp-CU / COPPER (II) ION / Copper


Mass: 63.546 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Cu
#3: Chemical ChemComp-MN / MANGANESE (II) ION


Mass: 54.938 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Mn
#4: Chemical ChemComp-SO4 / SULFATE ION / Sulfate


Mass: 96.063 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: SO4
#5: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 314 / 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: 1

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Sample preparation

CrystalDensity Matthews: 2.13 Å3/Da / Density % sol: 42.36 %
Crystal growTemperature: 298 K / Method: vapor diffusion, hanging drop / pH: 9
Details: 50% POLYETHYLENE GLYCOL (PEG) 250, 0.1 M CHES (2-(N-CYCLOHEXYLAMINO) ETHANE SULFONIC ACID) BUFFER PH 9.0, CRYO FROZEN WITHOUT ANY ADDITION, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: SSRL / Beamline: BL9-2 / Wavelength: 0.979 Å
DetectorType: MARMOSAIC 300 mm CCD / Detector: CCD / Date: Nov 27, 2006
Details: Rh coated flat mirror, toroidal focusing mirror, Si 111 monochromator
RadiationMonochromator: Si 111 monochromator / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.979 Å / Relative weight: 1
ReflectionResolution: 1.41→19.21 Å / Num. obs: 54201 / % possible obs: 93.1 % / Observed criterion σ(F): -3 / Observed criterion σ(I): -3 / Redundancy: 4 % / Biso Wilson estimate: 24 Å2 / Rmerge(I) obs: 0.028 / Net I/σ(I): 22
Reflection shellResolution: 1.41→1.49 Å / Redundancy: 3.8 % / Rmerge(I) obs: 0.383 / Mean I/σ(I) obs: 3.1 / Num. unique all: 6391 / % possible all: 76.8

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Processing

Software
NameClassification
Blu-Icedata collection
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
REFMACphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: P6222 incomplete SeMAD model at 2.8 A resolution.

Resolution: 1.41→19.21 Å / Cor.coef. Fo:Fc: 0.973 / Cor.coef. Fo:Fc free: 0.959 / SU B: 3.637 / SU ML: 0.061 / Isotropic thermal model: Anisotropic / Cross valid method: THROUGHOUT / ESU R: 0.081 / ESU R Free: 0.072 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.20822 2674 4.9 %RANDOM
Rwork0.16688 ---
obs0.16889 51527 92.54 %-
all-54201 --
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: 21.28 Å2
Baniso -1Baniso -2Baniso -3
1--1.2 Å20 Å20 Å2
2--2.7 Å20 Å2
3----1.5 Å2
Refine analyze
FreeObs
Luzzati coordinate error0.072 Å0.081 Å
Refinement stepCycle: LAST / Resolution: 1.41→19.21 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms2465 0 14 314 2793
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0140.0222588
X-RAY DIFFRACTIONr_bond_other_d0.0010.021762
X-RAY DIFFRACTIONr_angle_refined_deg1.5491.9723514
X-RAY DIFFRACTIONr_angle_other_deg1.82534323
X-RAY DIFFRACTIONr_dihedral_angle_1_deg6.7075326
X-RAY DIFFRACTIONr_dihedral_angle_2_deg37.85325.41122
X-RAY DIFFRACTIONr_dihedral_angle_3_deg12.87815424
X-RAY DIFFRACTIONr_dihedral_angle_4_deg12.663156
X-RAY DIFFRACTIONr_chiral_restr0.0990.2354
X-RAY DIFFRACTIONr_gen_planes_refined0.0070.0212924
X-RAY DIFFRACTIONr_gen_planes_other0.0030.02502
X-RAY DIFFRACTIONr_mcbond_it2.72931587
X-RAY DIFFRACTIONr_mcbond_other0.9533653
X-RAY DIFFRACTIONr_mcangle_it3.81452550
X-RAY DIFFRACTIONr_scbond_it5.85881001
X-RAY DIFFRACTIONr_scangle_it7.67811960
X-RAY DIFFRACTIONr_rigid_bond_restr2.09834344
LS refinement shellResolution: 1.41→1.448 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.392 142 -
Rwork0.327 2639 -
obs--65.17 %
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)
15.1908-3.9966-1.44397.83135.08893.74140.0805-0.4965-0.12030.02310.1772-0.30750.0674-0.0275-0.25760.1283-0.0121-0.0080.09390.05370.220127.88311.65137.68
20.78220.28370.21681.0159-0.48560.43430.0816-0.1939-0.1639-0.0303-0.0746-0.21080.0117-0.0437-0.00710.175-0.01660.01070.07180.00650.276824.24613.42832.467
30.048-0.18180.55390.9247-2.89039.08670.0055-0.05730.03790.11310.37850.0783-0.3626-1.2839-0.38390.27390.16420.09750.32710.11050.36519.27426.58930.468
42.2186-0.3924-2.14120.19930.66632.7593-0.0337-0.0239-0.1286-0.0174-0.03220.0033-0.0265-0.01920.06590.1010.02520.01480.03580.01080.152623.81314.83526.444
51.20560.0885-0.84230.12040.74427.9288-0.07410.1023-0.21960.0504-0.0680.04010.4172-0.57520.14210.1265-0.01670.05910.0743-0.0330.207813.4658.536.536
60.88910.0175-1.97950.1272-0.25764.80680.04490.1065-0.0008-0.0116-0.0479-0.0013-0.0988-0.18030.0030.11180.02320.01480.0572-0.00470.143216.22419.88434.559
73.1553-1.5153-1.82441.3654-0.44873.8672-0.10150.0993-0.16330.0615-0.0060.07180.143-0.14450.10750.1825-0.02220.02360.01960.01550.14712.33310.84948.011
80.25580.027-1.160.6691-0.72947.1739-0.04420.1071-0.1070.0324-0.0230.10540.2046-0.3790.06720.05950.00080.00010.0671-0.05510.183817.6196.45418.626
90.73380.7066-2.72041.8648-1.148612.27670.0468-0.01620.0611-0.02470.08440.1248-0.02380.2556-0.13120.10170.0458-0.01560.0623-0.0590.185423.9842.39811.673
101.8048-0.10630.15451.56712.53595.5745-0.1051-0.1811-0.18120.10690.0954-0.02090.14720.34760.00970.09730.00240.01150.06040.02820.169921.2578.41839.936
110.3683-0.0404-0.58570.1510.06540.9534-0.00280.0011-0.05020.0246-0.04460.00660.0254-0.0260.04740.09730.0023-0.00780.0787-0.00330.151419.440311.356731.924
128.97858.56780.288828.86911.13695.7137-0.02970.6059-0.4294-0.19310.6768-1.5574-0.13460.1147-0.64710.3199-0.1040.01240.6226-0.01390.259428.16623.983-1.75
132.15342.33682.96432.60573.07215.2511-0.29880.46350.0936-0.23920.45610.1175-0.46180.6353-0.15730.1854-0.02720.00540.21510.05150.131724.50126.4474.959
144.93460.4036-2.08754.1648-3.45528.02040.04590.6254-0.5626-0.0844-0.1080.31850.3673-0.90710.06210.0725-0.0378-0.01150.2254-0.11630.133815.9615.4542.993
150.82570.23560.86150.70480.50792.0095-0.00830.25630.09280.01170.08-0.0674-0.19970.0084-0.07170.10320.04930.00170.16420.02570.12722.02321.60210.569
162.56930.26331.71060.06370.70678.934-0.166-0.09080.1114-0.02980.04060.0182-0.32770.7610.12540.077-0.0268-0.03280.17830.02850.079811.23724.635-6.996
170.7453-0.23711.3191.118-0.62392.3856-0.01790.1269-0.0518-0.04530.09530.0069-0.02940.1587-0.07740.040.0253-0.01760.1808-0.04020.076718.99314.1691.436
181.12910.36252.07511.04040.0294.3161-0.15120.28540.0039-0.10790.18870.0252-0.15440.4742-0.03750.0858-0.0241-0.02030.21250.02770.078713.85123.911-4.069
194.55590.99394.26540.7159-1.464115.5044-0.06650.095-0.10120.02140.1682-0.0255-0.2113-0.7555-0.10170.09050.08180.02660.24490.01240.111.11923.52219.311
203.38190.3843-1.74522.2165-1.997111.9320.20970.14550.20310.2570.05560.261-0.6308-0.0236-0.26530.19350.06230.04940.02710.00850.167817.60931.49128.391
211.17530.34861.37441.3157-0.24891.9678-0.30240.41390.1077-0.05230.20020.1226-0.35970.45690.10210.1728-0.03480.00330.34020.03180.196619.21227.359-1.067
220.47440.05770.61370.01950.06590.8019-0.03560.1051-0.0184-0.00480.0421-0.0335-0.06490.1087-0.00660.1770.0140.00530.15340.01120.166418.573723.05644.7129
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A3 - 10
2X-RAY DIFFRACTION2A11 - 25
3X-RAY DIFFRACTION3A26 - 33
4X-RAY DIFFRACTION4A34 - 63
5X-RAY DIFFRACTION5A64 - 85
6X-RAY DIFFRACTION6A86 - 105
7X-RAY DIFFRACTION7A106 - 116
8X-RAY DIFFRACTION8A117 - 134
9X-RAY DIFFRACTION9A135 - 144
10X-RAY DIFFRACTION10A145 - 158
11X-RAY DIFFRACTION11A1001 - 1165
12X-RAY DIFFRACTION12B3 - 9
13X-RAY DIFFRACTION13B10 - 23
14X-RAY DIFFRACTION14B24 - 33
15X-RAY DIFFRACTION15B34 - 69
16X-RAY DIFFRACTION16B70 - 84
17X-RAY DIFFRACTION17B85 - 105
18X-RAY DIFFRACTION18B106 - 124
19X-RAY DIFFRACTION19B125 - 130
20X-RAY DIFFRACTION20B131 - 142
21X-RAY DIFFRACTION21B143 - 158
22X-RAY DIFFRACTION22B1001 - 1149

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