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- PDB-3wu6: Oxidized E.coli Lon Proteolytic domain -

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Basic information

Entry
Database: PDB / ID: 3wu6
TitleOxidized E.coli Lon Proteolytic domain
ComponentsLon proteaseLon protease family
KeywordsHYDROLASE / OXIDIZED FORM / LON PROTEASE / CATALYTIC DYAD SER-LYS / ATP BINDING
Function / homologyRibosomal Protein S5; domain 2 - #10 / Ribosomal Protein S5; domain 2 / 2-Layer Sandwich / Alpha Beta / :
Function and homology information
Biological speciesEscherichia coli (E. coli)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.8 Å
AuthorsNishii, W. / Kukimoto-Niino, M. / Terada, T. / Shirouzu, M. / Muramatsu, T. / Yokoyama, S.
CitationJournal: Nat. Chem. Biol. / Year: 2015
Title: A redox switch shapes the Lon protease exit pore to facultatively regulate proteolysis.
Authors: Nishii, W. / Kukimoto-Niino, M. / Terada, T. / Shirouzu, M. / Muramatsu, T. / Kojima, M. / Kihara, H. / Yokoyama, S.
History
DepositionApr 22, 2014Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0Nov 12, 2014Provider: repository / Type: Initial release
Revision 1.1Oct 17, 2018Group: Data collection / Database references / Category: citation
Item: _citation.journal_abbrev / _citation.journal_volume ..._citation.journal_abbrev / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.year
Revision 1.2Nov 8, 2023Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / 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

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Lon protease
B: Lon protease
C: Lon protease
D: Lon protease
E: Lon protease
F: Lon protease
hetero molecules


Theoretical massNumber of molelcules
Total (without water)128,67911
Polymers128,1996
Non-polymers4805
Water5,441302
1


  • Idetical with deposited unit
  • defined by author
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
A: Lon protease


Theoretical massNumber of molelcules
Total (without water)21,3671
Polymers21,3671
Non-polymers00
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
3
B: Lon protease
hetero molecules


Theoretical massNumber of molelcules
Total (without water)21,4632
Polymers21,3671
Non-polymers961
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
4
C: Lon protease
hetero molecules


Theoretical massNumber of molelcules
Total (without water)21,4632
Polymers21,3671
Non-polymers961
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
5
D: Lon protease
hetero molecules


Theoretical massNumber of molelcules
Total (without water)21,4632
Polymers21,3671
Non-polymers961
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
6
E: Lon protease
hetero molecules


Theoretical massNumber of molelcules
Total (without water)21,4632
Polymers21,3671
Non-polymers961
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
7
F: Lon protease
hetero molecules


Theoretical massNumber of molelcules
Total (without water)21,4632
Polymers21,3671
Non-polymers961
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
Unit cell
Length a, b, c (Å)86.438, 86.438, 124.936
Angle α, β, γ (deg.)90.00, 90.00, 120.00
Int Tables number144
Space group name H-MP31

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Components

#1: Protein
Lon protease / Lon protease family


Mass: 21366.500 Da / Num. of mol.: 6
Fragment: C-TERMINAL PROTEOLYTIC DOMAIN, UNP RESIDUES 585-784
Mutation: S679A
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Escherichia coli (E. coli) / Strain: K-12, W3110 / Gene: LON, ECDH1_3170, ECDH1ME8569_0424 / Plasmid: PMAL-C2 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: C9QQ79, endopeptidase La
#2: Chemical
ChemComp-SO4 / SULFATE ION / Sulfate


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


Mass: 18.015 Da / Num. of mol.: 302 / 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: 2.1 Å3/Da / Density % sol: 41.48 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop / pH: 6.5
Details: 2.1M AMMONIUM SULFATE, 0.1M PIPES, PH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: SPring-8 / Beamline: BL26B2 / Wavelength: 1
DetectorType: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Nov 16, 2012
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 1.8→50 Å / Num. obs: 96667 / % possible obs: 99.9 % / Observed criterion σ(I): -3 / Redundancy: 5.1 % / Rsym value: 0.07 / Net I/σ(I): 23.2
Reflection shellResolution: 1.8→1.86 Å / Redundancy: 5 % / Mean I/σ(I) obs: 1.8 / Rsym value: 0.88 / % possible all: 100

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Processing

Software
NameVersionClassification
PHENIXmodel building
PHENIX(PHENIX.REFINE: 1.8.1_1168)refinement
HKL-2000data reduction
HKL-2000data scaling
PHENIXphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 1RR9
Resolution: 1.8→32.11 Å / SU ML: 0.22 / σ(F): 1.96 / Phase error: 26.32 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.226 4818 4.99 %
Rwork0.189 --
obs0.191 96608 99.9 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 1.8→32.11 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms8277 0 25 302 8604
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0078449
X-RAY DIFFRACTIONf_angle_d1.05811474
X-RAY DIFFRACTIONf_dihedral_angle_d15.583177
X-RAY DIFFRACTIONf_chiral_restr0.0691384
X-RAY DIFFRACTIONf_plane_restr0.0051492
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 30

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection Rwork% reflection obs (%)
1.8-1.82050.35991520.3227297598
1.8205-1.84190.33461680.33078100
1.8419-1.86440.34561400.28343069100
1.8644-1.8880.33941580.26113083100
1.888-1.91280.28621580.25693074100
1.9128-1.9390.29671730.25093014100
1.939-1.96670.2561640.24013126100
1.9667-1.9960.28311520.22373042100
1.996-2.02720.25251770.21913064100
2.0272-2.06050.27191580.21363040100
2.0605-2.0960.26521360.20683066100
2.096-2.13410.27871680.20043081100
2.1341-2.17510.23961580.20213072100
2.1751-2.21950.22951510.18843096100
2.2195-2.26780.23311780.17813084100
2.2678-2.32050.23491610.18413010100
2.3205-2.37850.25671570.18543058100
2.3785-2.44280.22051590.1863027100
2.4428-2.51470.23831610.193053100
2.5147-2.59580.22071520.18573122100
2.5958-2.68850.21811600.1823058100
2.6885-2.79610.24081560.18353087100
2.7961-2.92330.19831840.18693022100
2.9233-3.07730.24581510.1933081100
3.0773-3.26990.22221590.19133053100
3.2699-3.52210.21841740.18563056100
3.5221-3.8760.21811760.17483028100
3.876-4.43560.20711650.15163081100
4.4356-5.58360.19261590.17183066100
5.5836-32.11180.17981530.1813302499
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)
14.1837-0.0872-1.49495.95440.59231.90620.0136-0.4729-0.1030.69890.1113-0.06980.00730.688-0.01980.21870.02020.0310.3405-0.07420.265-24.7321-24.6392-2.265
22.1724-0.2978-0.51782.7206-0.01740.88710.0012-0.12260.13570.1910.0255-0.39640.05750.0308-0.00320.1799-0.0159-0.04660.2245-0.00620.0615-23.9769-15.35061.2228
32.9620.07320.08422.04390.03462.37090.0895-0.5039-0.00040.4311-0.0689-0.0553-0.0407-0.2129-0.01720.2189-0.04270.00240.30920.01310.0792-26.0045-16.37275.7225
41.7120.20230.87280.93360.05173.850.0121-0.0354-0.25790.0068-0.11840.06080.2354-0.11310.03990.1889-0.02930.01930.2925-0.05360.0922-34.3539-19.68990.0161
51.31350.5866-0.0494.34591.76423.6335-0.03770.3202-0.1964-0.4545-0.09650.16140.1019-0.24840.21320.1726-0.0345-0.01950.2812-0.09920.2398-40.4088-25.6814-13.1238
65.527-0.2341-1.28761.6033-1.0633.7862-0.2049-0.5402-1.13960.44980.06110.19740.0704-0.56510.05950.2674-0.11190.04450.4280.07050.1834-40.2614-24.21865.5001
72.8045-0.98742.28260.4975-0.3683.2118-0.05930.2072-0.06440.17450.2224-0.6401-0.60330.78060.0880.2601-0.0759-0.00140.3274-0.02570.43313.066-26.5597-2.5913
82.1985-0.4507-0.89129.08137.05585.7094-0.0388-0.2779-0.5176-0.32190.1176-0.5397-0.28240.4185-0.05580.20870.0228-0.0330.20260.04520.43662.3791-23.09623.8163
91.93040.7221-0.50451.28020.17530.6340.1524-0.19050.33390.11850.17480.0081-0.1415-0.1277-0.31410.17520.0184-0.02040.23450.00750.2972-7.7026-17.6983.8453
104.1320.3007-1.29653.60470.06542.56320.1867-0.73550.19080.53820.05230.3846-0.1849-0.2026-0.1280.2380.0066-0.02520.38080.04490.2106-6.959-21.631213.9277
110.13270.1722-0.51013.3246-2.87743.4433-0.0071-0.1752-0.09930.1431-0.0887-0.2586-0.00090.1890.23550.1532-0.0122-0.0250.24550.0370.2148-2.2586-24.17441.2346
121.898-0.19970.55412.76591.02724.64920.125-0.0916-0.26510.1859-0.1447-0.07590.3908-0.01240.00160.1822-0.02730.00530.10750.0450.2574-6.8867-32.57910.5109
132.49181.52240.20211.62990.07950.24-0.5384-0.0197-0.7123-0.6883-0.3635-1.21290.59410.57750.18690.32830.09940.16290.27590.08730.43762.9777-34.9747-12.203
141.2858-0.30780.75683.717-0.56295.06560.1569-0.0358-0.30440.044-0.2801-0.43550.18760.14070.11040.19070.00960.0160.16310.02310.577-3.5273-38.565-4.9089
158.9624-0.32154.69180.4449-1.00064.84211.29321.395-0.3695-1.022-0.4984-0.08170.42730.6355-0.70280.63970.1610.09390.3121-0.07130.7015-2.3523-43.1394-14.2838
160.76530.37131.25051.48711.12444.90350.1115-0.2278-0.73790.26290.0397-0.30840.37670.0998-0.1740.2676-0.0205-0.02560.18460.08620.4237-6.0606-39.02833.4813
172.2226-0.4632-0.59132.75860.02852.49480.1248-0.06930.36190.01-0.07090.2056-0.09280.0756-0.16090.1716-0.00830.02860.2343-0.02050.284911.2372-4.00644.0156
182.3895-0.4610.43262.50040.20243.31760.0376-0.3764-0.03950.45640.03840.04540.150.1281-0.10150.22320.00340.03270.24240.01720.184913.7331-6.124810.2577
193.5173-0.077-0.46552.07120.90971.7902-0.07270.1491-0.25940.06430.1711-0.3340.02710.2552-0.0830.1450.0223-0.04420.2692-0.01370.240924.9775-14.2321-0.8267
200.22580.2453-0.0133.65442.06291.6367-0.11660.40320.5202-0.0674-0.32860.45860.1432-0.70480.29610.2609-0.0283-0.01650.3809-0.04390.52726.071523.8716-0.2908
210.6531-0.4503-0.14731.77821.31271.08630.09630.0260.2671-0.0617-0.0117-0.1124-0.77260.1554-0.2170.1797-0.05920.02760.3239-0.03470.49442.189422.45254.8572
220.38630.1558-0.63090.6982-1.11382.2004-0.149-0.1068-0.66220.1185-0.0420.21290.1025-0.622-0.05860.26370.00210.04190.36950.0210.3472-3.963312.5766.3995
232.5135-2.52261.23293.0293-1.9412.2175-0.106-0.1022-0.04850.06680.05790.2396-0.0084-0.3270.02170.1732-0.01290.0370.2363-0.03470.31446.70199.61416.9597
244.48160.91841.83262.846-1.09343.95650.2666-0.7311-0.32560.5202-0.09280.14550.2776-0.2533-0.31630.2780.04250.0270.3332-0.0810.4222.206613.139517.2082
251.80760.4990.69211.33710.32752.5004-0.0076-0.16480.26740.1450.0209-0.0035-0.1705-0.07510.13710.2080.0107-0.03450.2496-0.01430.33955.089919.02614.0882
262.15741.0243-1.75881.9756-0.0922.3381-0.11890.00640.4357-0.07240.046-0.3352-0.2364-0.0375-0.0020.1705-0.0265-0.08870.2345-0.0190.419914.879422.71861.3033
271.40132.4167-1.23934.8732-3.59064.8391-0.15640.2524-0.0518-0.4621-0.1906-0.51380.13760.48150.24580.2309-0.0332-0.01180.34410.01840.56123.644224.5501-2.074
281.30871.18931.2523.90612.65877.7124-0.2442-0.73720.71510.5518-0.111-0.4062-0.54040.3687-0.05640.2622-0.0545-0.14950.3577-0.06750.506916.362823.017714.6336
292.1884-1.4597-0.02531.3629-0.1130.03850.03050.15340.30760.01580.12730.2213-0.1471-0.2549-0.03710.1729-0.0255-0.03150.2389-0.03830.4295-26.254425.40271.74
302.0277-0.5841-0.02582.0896-0.02692.36250.0963-0.46080.0520.15580.1904-0.30890.11480.0729-0.33570.12920.0182-0.05030.2374-0.04760.2207-13.923518.45386.9581
311.49190.39170.31282.85890.98517.08980.1992-0.59430.09650.61890.5572-0.09580.388-0.4226-0.01510.3060.0623-0.09260.2827-0.12470.2723-20.283816.905713.9847
320.016-0.08770.12584.61892.72585.1517-0.2691-0.1930.1462-0.35310.29130.0451-0.2098-0.1149-0.36120.16560.02820.00390.1988-0.01710.2842-19.58420.4271-7.3745
331.6189-0.3619-2.13962.0535-1.11073.96010.0125-0.0460.61910.18440.0777-0.256-0.1226-0.1352-0.01820.19220.0095-0.08630.2217-0.08210.4594-16.214229.55844.8368
343.32570.1914-1.81192.94510.05827.68840.28041.13781.1069-0.2682-0.0511-0.1437-0.7836-0.6952-0.30630.2739-0.00440.08710.42890.15240.7413-22.491236.4087-9.7167
351.6562-0.21670.46560.29731.29327.06660.16730.53030.7201-0.09130.2961-0.5113-1.05120.3079-0.20140.3482-0.05720.0830.29970.01140.9535-11.313440.6067-5.8511
364.6511-3.27312.42242.5016-2.60355.37530.65710.72230.4763-0.14860.08381.0246-0.4702-0.0215-0.02430.2695-0.0144-0.00640.40480.18691.1063-17.538443.0208-4.5009
370.20570.50470.38673.78133.22342.7231-0.0671-0.0286-0.52950.2689-0.06650.29180.3238-0.06920.05730.30460.00160.01750.261-0.06540.4289-17.377738.846716.4821
381.1054-0.31961.59640.4203-0.34373.6313-0.0864-0.0206-0.1501-0.19310.14460.12520.8341-0.0474-0.14390.2842-0.0301-0.05150.2691-0.00760.3025-37.48191.2472-7.1442
391.27860.1856-0.12662.3655-0.39722.10270.0832-0.23760.21080.2136-0.0286-0.09510.09760.0351-0.00290.1697-0.0087-0.03920.2257-0.03280.1426-29.8733.92162.5202
401.8634-0.05051.20350.9444-1.00631.76640.0349-0.56430.37770.63350.2918-0.36250.09270.0026-0.32860.33210.0305-0.0240.3765-0.08930.1947-32.23594.40712.9485
411.68420.30990.15642.237-01.48150.0899-0.39260.37340.06630.09410.3324-0.0007-0.1334-0.00120.16980.0012-0.02260.2631-0.02670.1762-39.09643.8232-0.5387
423.7316-0.1292.34041.1714-0.66345.7481-0.1831-0.080.4698-0.05170.03620.2111-0.5339-0.34570.12650.22170.0217-0.0530.2382-0.01520.2599-35.406517.1048-3.5663
436.07942.7683-0.01118.5513-0.18514.4120.04180.24570.4158-0.42440.09710.33-0.0178-0.3401-0.08150.15540.0198-0.0980.27960.0160.3547-45.777210.0873-11.8684
442.6383-1.1111.66821.6953-1.06628.1166-0.12450.00230.2873-0.0942-0.02790.533-0.0541-0.58740.06790.2030.0332-0.04290.3098-0.00980.4462-48.229714.5195-6.8937
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1CHAIN A AND (RESID 591:606 )
2X-RAY DIFFRACTION2CHAIN A AND (RESID 607:647 )
3X-RAY DIFFRACTION3CHAIN A AND (RESID 648:680 )
4X-RAY DIFFRACTION4CHAIN A AND (RESID 681:718 )
5X-RAY DIFFRACTION5CHAIN A AND (RESID 719:762 )
6X-RAY DIFFRACTION6CHAIN A AND (RESID 763:775 )
7X-RAY DIFFRACTION7CHAIN B AND (RESID 593:607 )
8X-RAY DIFFRACTION8CHAIN B AND (RESID 608:619 )
9X-RAY DIFFRACTION9CHAIN B AND (RESID 620:647 )
10X-RAY DIFFRACTION10CHAIN B AND (RESID 648:669 )
11X-RAY DIFFRACTION11CHAIN B AND (RESID 670:693 )
12X-RAY DIFFRACTION12CHAIN B AND (RESID 694:718 )
13X-RAY DIFFRACTION13CHAIN B AND (RESID 719:728 )
14X-RAY DIFFRACTION14CHAIN B AND (RESID 729:740 )
15X-RAY DIFFRACTION15CHAIN B AND (RESID 741:754 )
16X-RAY DIFFRACTION16CHAIN B AND (RESID 755:773 )
17X-RAY DIFFRACTION17CHAIN C AND (RESID 594:647 )
18X-RAY DIFFRACTION18CHAIN C AND (RESID 648:703 )
19X-RAY DIFFRACTION19CHAIN C AND (RESID 704:775 )
20X-RAY DIFFRACTION20CHAIN D AND (RESID 594:606 )
21X-RAY DIFFRACTION21CHAIN D AND (RESID 607:619 )
22X-RAY DIFFRACTION22CHAIN D AND (RESID 620:631 )
23X-RAY DIFFRACTION23CHAIN D AND (RESID 632:648 )
24X-RAY DIFFRACTION24CHAIN D AND (RESID 649:668 )
25X-RAY DIFFRACTION25CHAIN D AND (RESID 669:693 )
26X-RAY DIFFRACTION26CHAIN D AND (RESID 694:732 )
27X-RAY DIFFRACTION27CHAIN D AND (RESID 733:762 )
28X-RAY DIFFRACTION28CHAIN D AND (RESID 763:775 )
29X-RAY DIFFRACTION29CHAIN E AND (RESID 587:619 )
30X-RAY DIFFRACTION30CHAIN E AND (RESID 620:652 )
31X-RAY DIFFRACTION31CHAIN E AND (RESID 653:669 )
32X-RAY DIFFRACTION32CHAIN E AND (RESID 670:680 )
33X-RAY DIFFRACTION33CHAIN E AND (RESID 681:718 )
34X-RAY DIFFRACTION34CHAIN E AND (RESID 719:732 )
35X-RAY DIFFRACTION35CHAIN E AND (RESID 733:746 )
36X-RAY DIFFRACTION36CHAIN E AND (RESID 747:762 )
37X-RAY DIFFRACTION37CHAIN E AND (RESID 763:784 )
38X-RAY DIFFRACTION38CHAIN F AND (RESID 594:609 )
39X-RAY DIFFRACTION39CHAIN F AND (RESID 610:648 )
40X-RAY DIFFRACTION40CHAIN F AND (RESID 649:668 )
41X-RAY DIFFRACTION41CHAIN F AND (RESID 669:703 )
42X-RAY DIFFRACTION42CHAIN F AND (RESID 704:718 )
43X-RAY DIFFRACTION43CHAIN F AND (RESID 719:740 )
44X-RAY DIFFRACTION44CHAIN F AND (RESID 741:773 )

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