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- PDB-6h1q: Proteus mirabilis Ambient Temperature Fimbriae adhesin AtfE -

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Basic information

Entry
Database: PDB / ID: 6h1q
TitleProteus mirabilis Ambient Temperature Fimbriae adhesin AtfE
ComponentsFimbrial adhesin
KeywordsCELL ADHESION / fimbriae / adhesin / proteus mirabilis / urinary tract infection
Function / homologyFimbrial-type adhesion domain / Fimbrial protein / Fimbrial-type adhesion domain superfamily / Adhesion domain superfamily / pilus / cell adhesion / PHOSPHATE ION / Fimbrial adhesin
Function and homology information
Biological speciesProteus mirabilis HI4320 (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / SAD / Resolution: 1.58 Å
AuthorsWangshu, J. / Knight, S.D.
Funding support Sweden, 1items
OrganizationGrant numberCountry
Swedish Research Council Sweden
CitationJournal: Acta Crystallogr D Struct Biol / Year: 2018
Title: Structures of two fimbrial adhesins, AtfE and UcaD, from the uropathogen Proteus mirabilis.
Authors: Jiang, W. / Ubhayasekera, W. / Pearson, M.M. / Knight, S.D.
History
DepositionJul 12, 2018Deposition site: PDBE / Processing site: PDBE
Revision 1.0Nov 7, 2018Provider: repository / Type: Initial release
Revision 1.1Nov 14, 2018Group: Data collection / Database references / Category: citation / citation_author
Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_ASTM / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_PubMed / _citation.title / _citation_author.identifier_ORCID / _citation_author.name

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Fimbrial adhesin
B: Fimbrial adhesin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)42,0718
Polymers41,5122
Non-polymers5586
Water6,864381
1
A: Fimbrial adhesin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)21,0354
Polymers20,7561
Non-polymers2793
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
2
B: Fimbrial adhesin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)21,0354
Polymers20,7561
Non-polymers2793
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
Unit cell
Length a, b, c (Å)74.913, 103.793, 67.758
Angle α, β, γ (deg.)90.000, 95.829, 90.000
Int Tables number5
Space group name H-MC121
Space group name HallC2y
Components on special symmetry positions
IDModelComponents
11A-422-

HOH

21B-414-

HOH

Noncrystallographic symmetry (NCS)NCS domain:
IDEns-ID
11
21
31
41
51
61
71
81
91
101
111
121
131
141
151
161
171
181
191
201
211
221
231
241
251
261

NCS domain segments:
Dom-IDComponent-IDEns-IDSelection detailsAuth asym-IDAuth seq-ID
111(chain 'A' and (resid 25 or resid 27 through 59...A25
211(chain 'A' and (resid 25 or resid 27 through 59...A27 - 39
311(chain 'A' and (resid 25 or resid 27 through 59...A45 - 59
411(chain 'A' and (resid 25 or resid 27 through 59...A61 - 62
511(chain 'A' and (resid 25 or resid 27 through 59...A64 - 66
611(chain 'A' and (resid 25 or resid 27 through 59...A68 - 74
711(chain 'A' and (resid 25 or resid 27 through 59...A76 - 133
811(chain 'A' and (resid 25 or resid 27 through 59...A137 - 161
911(chain 'A' and (resid 25 or resid 27 through 59...A163 - 183
1011(chain 'A' and (resid 25 or resid 27 through 59...A186 - 188
1111(chain 'A' and (resid 25 or resid 27 through 59...A190 - 198
1211(chain 'A' and (resid 25 or resid 27 through 59...A200 - 207
1311(chain 'A' and (resid 25 or resid 27 through 59...A209 - 212
1411(chain 'B' and (resid 25 or resid 27 through 59...B25
1511(chain 'B' and (resid 25 or resid 27 through 59...B27 - 39
1611(chain 'B' and (resid 25 or resid 27 through 59...B45 - 59
1711(chain 'B' and (resid 25 or resid 27 through 59...B61 - 62
1811(chain 'B' and (resid 25 or resid 27 through 59...B64 - 66
1911(chain 'B' and (resid 25 or resid 27 through 59...B68 - 74
2011(chain 'B' and (resid 25 or resid 27 through 59...B76 - 133
2111(chain 'B' and (resid 25 or resid 27 through 59...B137 - 161
2211(chain 'B' and (resid 25 or resid 27 through 59...B163 - 183
2311(chain 'B' and (resid 25 or resid 27 through 59...B186 - 188
2411(chain 'B' and (resid 25 or resid 27 through 59...B190 - 198
2511(chain 'B' and (resid 25 or resid 27 through 59...B200 - 207
2611(chain 'B' and (resid 25 or resid 27 through 59...B209 - 212

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Components

#1: Protein Fimbrial adhesin


Mass: 20756.184 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Details: The C-terminal His-6 tag, included in the expression plasmid (pNIC-CH2), has an additional alanine after the target DNA insertion site.
Source: (gene. exp.) Proteus mirabilis HI4320 (bacteria) / Gene: PMI2732 / Plasmid: pEX5-CT/TOPO / Production host: Escherichia coli (E. coli) / Variant (production host): SHuffle Express / References: UniProt: B4EYH7
#2: Chemical
ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol


Mass: 92.094 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C3H8O3
#3: Chemical ChemComp-PO4 / PHOSPHATE ION / Phosphate


Mass: 94.971 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: PO4
#4: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 381 / 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: 3 Å3/Da / Density % sol: 54.5 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop / pH: 7.5 / Details: 0.8 M NaH2PO4, 0.8 M KH2PO4, 0.1 M Hepes pH 7.5

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: ESRF / Beamline: MASSIF-3 / Wavelength: 0.9677 Å
DetectorType: DECTRIS EIGER X 4M / Detector: PIXEL / Date: Jul 3, 2017
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9677 Å / Relative weight: 1
ReflectionResolution: 1.58→46.93 Å / Num. obs: 68486 / % possible obs: 98 % / Redundancy: 7.3 % / Biso Wilson estimate: 17.96 Å2 / CC1/2: 0.998 / Rmerge(I) obs: 0.138 / Rrim(I) all: 0.161 / Net I/σ(I): 8.6
Reflection shellResolution: 1.58→1.61 Å / Redundancy: 7.4 % / Num. unique obs: 3315 / % possible all: 95.8

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Processing

Software
NameVersionClassification
PHENIX1.13_2998refinement
XDSdata reduction
Aimlessdata scaling
AutoSolphasing
RefinementMethod to determine structure: SAD / Resolution: 1.58→41.12 Å / SU ML: 0.1999 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 23.2044
RfactorNum. reflection% reflection
Rfree0.2027 3409 4.98 %
Rwork0.1787 --
obs0.1799 68420 97.26 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Displacement parametersBiso mean: 29.09 Å2
Refinement stepCycle: LAST / Resolution: 1.58→41.12 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms2754 0 34 381 3169
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00662982
X-RAY DIFFRACTIONf_angle_d0.95484104
X-RAY DIFFRACTIONf_chiral_restr0.0626463
X-RAY DIFFRACTIONf_plane_restr0.0063526
X-RAY DIFFRACTIONf_dihedral_angle_d8.8871730
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.58-1.60.37111230.34772331X-RAY DIFFRACTION83.61
1.6-1.630.36651400.34472686X-RAY DIFFRACTION96.81
1.63-1.650.35111430.30822718X-RAY DIFFRACTION97.58
1.65-1.680.31861420.29752715X-RAY DIFFRACTION97.94
1.68-1.710.32611420.28832692X-RAY DIFFRACTION97.62
1.71-1.740.30191450.27812775X-RAY DIFFRACTION98.05
1.74-1.770.28021410.2672693X-RAY DIFFRACTION98.33
1.77-1.810.27731440.25782726X-RAY DIFFRACTION98.09
1.81-1.850.25751430.22632722X-RAY DIFFRACTION98.35
1.85-1.890.23071440.20292726X-RAY DIFFRACTION98.29
1.89-1.940.23021430.18892744X-RAY DIFFRACTION98.3
1.94-1.990.19531430.16962727X-RAY DIFFRACTION98.42
1.99-2.050.19121440.1642735X-RAY DIFFRACTION98.6
2.05-2.120.19221430.16062744X-RAY DIFFRACTION98.77
2.12-2.190.18441450.15442754X-RAY DIFFRACTION98.77
2.19-2.280.20361430.14682748X-RAY DIFFRACTION98.64
2.28-2.380.17121430.15122742X-RAY DIFFRACTION98.4
2.38-2.510.18451360.15712741X-RAY DIFFRACTION97.96
2.51-2.670.18351420.16162698X-RAY DIFFRACTION96.34
2.67-2.870.18091280.15742372X-RAY DIFFRACTION86.15
2.87-3.160.16551440.1572783X-RAY DIFFRACTION99.83
3.16-3.620.17161280.14812819X-RAY DIFFRACTION99.9
3.62-4.560.16791550.14822814X-RAY DIFFRACTION100
4.56-41.140.19791650.19022806X-RAY DIFFRACTION99.4
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)
11.632845212290.35118412389-0.8475148381782.3466757056-0.4638092368232.69939829635-0.03621264290090.1534528916750.0666531965788-0.1946613255830.0500707070706-0.0508831788385-0.0754251775663-0.11673213345-0.0235614418070.1590997288150.00804379851535-0.007395234627020.162204648131-0.009524926127870.20124190895230.19528136966.802223086927.0467544448
24.06980836123-1.007127086960.8526563786262.29427573342-0.255357870812.544937237480.06415807138910.4475232452680.0760159881131-0.449170869648-0.08266643242280.1793087070230.174471993012-0.08109444910180.03132212585870.214630355632-0.0316063489632-0.04160895605460.2307779117580.01756092551150.21560069220422.215743401864.130774936817.6286350477
30.797876218071-0.2759180288440.8174486243981.46666682168-0.7998037370514.062205435540.0622129895385-0.332252518690.03582411372210.317554650062-0.0184579478557-0.109717839414-0.01154039909620.3851100186930.04835726547510.245041722292-0.0128636133041-0.04214801877090.2749038279730.01010648415050.16785576284730.764415720156.487815213350.414447912
41.110588205860.1192134049330.1335592007041.10802206357-0.0359045057911.68214525247-0.0147597452155-0.0003200073958410.170575137538-0.0533551508291-0.06505197740480.200468750601-0.0708912928995-0.07305660527850.05833752336590.14399274435-0.005966914315-0.01538763419940.165588545134-0.01194194526040.24946578004415.835065385563.215527962632.5035782611
50.9918001012250.170917702328-0.08254413735081.94810833014-1.20308848982.546037339450.007757850563630.01704842479880.03359443570870.00278458154868-0.006019611591070.0706761406497-0.0301789028695-0.00613901276722-0.01086783726760.1180027497020.00200326288807-0.01443734776430.146638265266-0.01149854593840.17893290334321.104231482157.918232423334.7961242803
63.274485423731.08155456982-0.05750093150472.040920925410.9761549446881.07405072350.0840472454520.5664931017330.741879144675-0.424510076446-0.1114270051710.353900141967-0.1834265853720.04219843467910.08752257369410.3184898496010.0360914718451-0.04797386870050.2548362701930.09623862449260.41935999980222.722418616777.415903663717.6409249758
71.09366734933-0.0754015381288-0.0192663595262.2595834131-1.542442900043.221808287220.0238311274272-0.2067516695830.1469954368550.3582318391550.02106901118530.164231103088-0.215276693634-0.08345819664980.0109821200370.199097005161-0.01588608622670.004268662134910.195382316217-0.0330799619270.16829175491822.929571280564.477973691845.8005623773
84.18403860793-0.3660173946873.380307851883.08877312372-1.615686690986.4851524364-0.1481039820370.3801705100990.109703124946-0.228558547363-0.06006761088760.01611372592060.01812963970.4402576411220.2438344069180.231712805337-0.01227071718890.008477803594150.2229534804330.02534040855120.2140878998830.284573876673.555237049318.8716284442
91.669265188660.4818178392930.919469066742.194690627170.7110158942150.84420671684-0.01136568307260.154866905805-0.0521605982431-0.1720368886970.04848375504090.0459976312995-0.0564627943998-0.021323269364-0.01361000863720.1493088107570.0096633081997-0.007567134854410.1505307135640.01387063762680.208094467220.37991974414335.704107708527.3860245099
104.99236967739-1.06798701524-1.144508313622.658279432530.1498022793052.612742474740.0919272014170.477565350498-0.0186954485393-0.483569808233-0.0723961029862-0.177660546658-0.1975705726660.00791979547228-0.0207631717150.22795927861-0.03705426759110.02850245081520.222604273848-0.008743447471570.2103125935758.3226853800438.30250659117.6255082177
111.05618239035-0.442427245772-1.174223489631.528587197170.2034361296562.994583275120.179823861323-0.5452840513710.1501058445970.400794093961-0.08255793648540.1593945513580.0466920082296-0.4603303774730.03995235415670.271685547703-0.05958613485510.05203068720620.35388883036-0.05112418741750.207312971755-0.016318279944445.903539610850.8822596357
120.9545070142770.22093887862-0.02499298576581.077137633030.2959901244841.94751562918-0.0122866638318-0.0414282056407-0.113736973474-0.00121942542138-0.0389232420082-0.1735907065620.07051095095270.08542879052730.03102327372550.15407163719-0.004490009364850.002369206692780.1802452306570.01739927378570.28851326323514.727250856539.225296963632.5035404704
131.086335984070.178464313610.06265474061461.963325876451.263670677142.484219682770.0187807437869-0.013181201772-0.02856442791280.0164568231956-0.0167419076162-0.06789963357340.0106648096836-0.0235112051382-0.0177510764580.130200074692-5.03508519002E-50.01081070380490.1565241825870.008569600218180.1903601260099.4579495735744.52380323734.808496908
143.531046573521.228808749880.1164117872032.11771654294-1.328472988621.112887043210.06509715721060.601295239143-0.736837962042-0.4177069896440.0352497513602-0.4391757217780.2080259766710.0192017746246-0.06943685355450.3301907533110.01796043231390.03597259788680.280395179771-0.1166667634870.4071847478587.7534722870425.015797969417.623028972
151.585246888760.1386038903840.08553085950412.383939490741.435409332143.051595656060.053446701899-0.279963869971-0.1643363082210.342087372699-0.051067813159-0.1168199196790.2318514713290.04653377311860.05954448697060.183558718042-0.0221702060859-0.003580672017810.203827981990.03411039636950.1712313451687.6857546226637.881194799145.8497399602
163.96103149494-0.334679847577-3.173051556373.296729682332.296297045819.72050513128-0.02830833686360.438994157246-0.0690359799348-0.1839748091210.00449525297808-0.0462062142952-0.0265556723836-0.2951648953010.02165999964340.225271519204-0.00986512009635-0.01939153457760.246328514783-0.02095543885960.2427588068270.39943630839828.96011938218.8343512802
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 25 through 39 )
2X-RAY DIFFRACTION2chain 'A' and (resid 40 through 58 )
3X-RAY DIFFRACTION3chain 'A' and (resid 59 through 74 )
4X-RAY DIFFRACTION4chain 'A' and (resid 75 through 108 )
5X-RAY DIFFRACTION5chain 'A' and (resid 109 through 166 )
6X-RAY DIFFRACTION6chain 'A' and (resid 167 through 180 )
7X-RAY DIFFRACTION7chain 'A' and (resid 181 through 204 )
8X-RAY DIFFRACTION8chain 'A' and (resid 205 through 212 )
9X-RAY DIFFRACTION9chain 'B' and (resid 25 through 39 )
10X-RAY DIFFRACTION10chain 'B' and (resid 40 through 58 )
11X-RAY DIFFRACTION11chain 'B' and (resid 59 through 74 )
12X-RAY DIFFRACTION12chain 'B' and (resid 75 through 108 )
13X-RAY DIFFRACTION13chain 'B' and (resid 109 through 166 )
14X-RAY DIFFRACTION14chain 'B' and (resid 167 through 180 )
15X-RAY DIFFRACTION15chain 'B' and (resid 181 through 204 )
16X-RAY DIFFRACTION16chain 'B' and (resid 205 through 212 )

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