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- PDB-4qn8: The crystal structure of an effector protein VipE from Legionella... -

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Basic information

Entry
Database: PDB / ID: 4qn8
TitleThe crystal structure of an effector protein VipE from Legionella pneumophila subsp. pneumophila str. Philadelphia 1
ComponentsVipE
KeywordsSIGNALING PROTEIN / structural genomics / PSI-Biology / protein structure initiative / midwest center for structural genomics / MCSG
Function / homologyBETA-MERCAPTOETHANOL / VipE
Function and homology information
Biological speciesLegionella pneumophila subsp. pneumophila str. Philadelphia 1 (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / SAD / Resolution: 1.751 Å
AuthorsTan, K. / Xu, X. / Cui, H. / Liu, S. / Savchenko, A. / Joachimiak, A. / Midwest Center for Structural Genomics (MCSG)
CitationJournal: To be Published
Title: The crystal structure of an effector protein VipE from Legionella pneumophila subsp. pneumophila str. Philadelphia 1
Authors: Tan, K. / Xu, X. / Cui, H. / Liu, S. / Savchenko, A. / Joachimiak, A.
History
DepositionJun 17, 2014Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jul 16, 2014Provider: repository / Type: Initial release

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: VipE
B: VipE
C: VipE
hetero molecules


Theoretical massNumber of molelcules
Total (without water)52,9597
Polymers52,6473
Non-polymers3134
Water6,557364
1
A: VipE
hetero molecules


Theoretical massNumber of molelcules
Total (without water)17,7053
Polymers17,5491
Non-polymers1562
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
2
B: VipE
hetero molecules


Theoretical massNumber of molelcules
Total (without water)17,6272
Polymers17,5491
Non-polymers781
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
3
C: VipE
hetero molecules


Theoretical massNumber of molelcules
Total (without water)17,6272
Polymers17,5491
Non-polymers781
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
Unit cell
Length a, b, c (Å)77.553, 77.553, 71.997
Angle α, β, γ (deg.)90.00, 90.00, 120.00
Int Tables number144
Space group name H-MP31
DetailsTHE AUTHOR STATES THAT THE BIOLOGICAL UNIT OF THIS PROTEIN IS EXPERIMENTALLY UNKNOWN. The protein is predicted to be monomeric.

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Components

#1: Protein VipE


Mass: 17548.945 Da / Num. of mol.: 3 / Fragment: UNP residues 1-153
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Legionella pneumophila subsp. pneumophila str. Philadelphia 1 (bacteria)
Strain: Philadelphia 1 / Gene: lpg2813, vipE / Plasmid: p15TvLic / Production host: Escherichia coli (E. coli) / Strain (production host): BL21-CodonPlus(DE3)-RIPL / References: UniProt: Q5ZRR7
#2: Chemical
ChemComp-BME / BETA-MERCAPTOETHANOL


Mass: 78.133 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C2H6OS
#3: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 364 / 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: 2.37 Å3/Da / Density % sol: 48.2 %
Crystal growTemperature: 289 K / Method: vapor diffusion, hanging drop / pH: 6.5
Details: 0.1M Bis-Tris, 1.5M Ammonium sulfate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 289K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 19-ID / Wavelength: 0.97934 Å
DetectorType: ADSC QUANTUM 315r / Detector: CCD / Date: Jul 16, 2012 / Details: mirror
RadiationMonochromator: Si 111 crystal / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97934 Å / Relative weight: 1
ReflectionResolution: 1.75→30.5 Å / Num. all: 48733 / Num. obs: 48733 / % possible obs: 99.8 % / Observed criterion σ(F): 0 / Observed criterion σ(I): -3 / Redundancy: 3.3 % / Biso Wilson estimate: 23.5 Å2 / Rmerge(I) obs: 0.085 / Net I/σ(I): 24.4
Reflection shellResolution: 1.75→1.78 Å / Redundancy: 3.3 % / Rmerge(I) obs: 0.629 / Mean I/σ(I) obs: 2 / % possible all: 100

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Processing

Software
NameVersionClassification
SBC-Collectdata collection
SHELXDphasing
MLPHAREphasing
DMmodel building
ARPmodel building
WARPmodel building
HKL-3000phasing
PHENIX(phenix.refine: 1.7.1_743)refinement
HKL-3000data reduction
HKL-3000data scaling
DMphasing
RefinementMethod to determine structure: SAD / Resolution: 1.751→30.434 Å / SU ML: 0.23 / σ(F): 1.96 / Phase error: 25.05 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2334 2446 5.04 %
Rwork0.1897 --
obs0.1919 48568 99.53 %
all-48569 -
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parameters
Baniso -1Baniso -2Baniso -3
1-2.98 Å20 Å2-0 Å2
2--2.98 Å20 Å2
3----5.9601 Å2
Refinement stepCycle: LAST / Resolution: 1.751→30.434 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms3542 0 16 364 3922
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0073674
X-RAY DIFFRACTIONf_angle_d1.0554984
X-RAY DIFFRACTIONf_dihedral_angle_d13.3811384
X-RAY DIFFRACTIONf_chiral_restr0.069574
X-RAY DIFFRACTIONf_plane_restr0.006655
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.751-1.78640.34471520.26882691X-RAY DIFFRACTION99
1.7864-1.82520.34221300.24932734X-RAY DIFFRACTION100
1.8252-1.86770.30481460.24582704X-RAY DIFFRACTION100
1.8677-1.91440.31751300.26532718X-RAY DIFFRACTION99
1.9144-1.96610.30861590.24522705X-RAY DIFFRACTION99
1.9661-2.0240.28381220.20662704X-RAY DIFFRACTION100
2.024-2.08930.26721640.19752741X-RAY DIFFRACTION100
2.0893-2.16390.27261350.19082743X-RAY DIFFRACTION100
2.1639-2.25050.25271300.20662703X-RAY DIFFRACTION99
2.2505-2.35290.24691390.19442712X-RAY DIFFRACTION99
2.3529-2.47690.23851450.19512702X-RAY DIFFRACTION100
2.4769-2.6320.24861490.17742734X-RAY DIFFRACTION100
2.632-2.83510.22621310.18952713X-RAY DIFFRACTION100
2.8351-3.12020.23251760.18792729X-RAY DIFFRACTION100
3.1202-3.57110.20811330.18122719X-RAY DIFFRACTION100
3.5711-4.49680.19151650.15872705X-RAY DIFFRACTION100
4.4968-30.43830.19671400.17372665X-RAY DIFFRACTION98
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)
13.42193.0267-0.24476.2978-1.03631.8115-0.15470.1823-0.1999-0.2737-0.04570.1664-0.1201-0.34010.12420.16470.0493-0.02820.2924-0.05330.1756-17.048649.45413.8035
21.30611.3681-0.98994.13070.61731.75870.06180.1670.1094-0.2774-0.25180.3125-0.3531-0.18740.17240.24160.0065-0.0440.2214-0.01060.2252-11.513662.80066.4598
32.21492.01440.64447.9586-0.58311.75180.3976-0.10220.12140.7623-0.25281.0007-0.4924-0.6635-0.10270.28980.06830.1150.32270.02790.2301-18.240351.501617.5412
43.75670.52232.59764.1555-3.21039.48970.49790.0657-0.1980.06210.51111.10860.6379-0.119-0.63410.2604-0.1047-0.0350.3472-0.00240.3492-18.312134.717319.8429
51.75111.0436-0.50851.9038-1.17242.83210.0381-0.206-0.22840.0222-0.07670.13190.0357-0.24030.02570.09310.00180.01920.20580.00920.1475-12.718544.440510.9904
61.0721-1.2104-0.48386.55485.17487.2063-0.0208-0.00040.0992-0.63880.1813-0.138-0.53620.4265-0.21350.1857-0.02880.01610.15540.02190.1453-1.4757.78476.6086
73.2924-0.4102-1.37612.93411.00392.5951-0.0119-0.64760.17571.12060.37120.3022-0.0418-0.1907-0.08870.39720.08230.07430.2709-0.01350.1685-5.57556.568124.3432
83.7796-0.9634-2.03663.39252.03242.97270.0669-0.056-0.07780.0383-0.049-0.1624-0.06040.2637-0.02370.1729-0.00320.00540.14450.0190.0994-0.881549.353311.5383
91.5458-0.78690.43925.71144.16914.85150.02990.18190.0821-0.26230.1483-0.6842-0.28120.9822-0.18330.1302-0.07870.02740.29490.02760.22827.538653.272910.6941
106.2034-6.20225.70686.2316-5.67675.2701-0.2891-0.23190.56660.26820.058-0.6865-0.73840.07550.29950.23440.0048-0.03610.1953-0.05440.18794.012960.530522.1109
113.47912.10841.61484.50683.09776.8856-0.074-0.184-0.08690.22040.0587-0.29120.32470.2088-0.12680.13910.0460.00780.10250.02610.13342.75945.655519.4812
128.33720.07651.87252.0872-0.21332.48280.0824-0.38840.06630.4615-0.00530.06130.0141-0.2654-0.07720.3831-0.01130.05030.2067-0.00470.1762-5.267672.237717.9016
136.81972.57870.87033.05971.73134.4014-0.10190.4602-0.37120.0561-0.0095-0.84450.74770.30520.130.38780.0749-0.01530.18390.03680.31379.094570.180415.163
143.6422-4.29643.55695.0511-4.05244.6235-0.12620.6246-0.5271-0.34170.13790.15910.0392-0.2504-0.04160.3446-0.03930.0070.2742-0.04760.1743-4.716470.58964.3609
153.8012-5.3201-3.66079.96931.8067.85640.14290.4979-0.0145-0.6158-0.11671.3471-0.2228-1.1851-0.06970.2532-0.0122-0.02610.31510.05660.4484-18.474180.0361.8489
165.41311.74634.65093.08760.8297.7855-0.0105-0.05030.35860.06570.00320.37310.0657-0.41580.02980.1631-0.02270.01760.12810.01390.2077-7.20578.723510.7255
175.0882-0.3648-2.80636.28622.3515.5636-0.1316-0.25770.09580.21540.0795-0.51610.08410.5772-0.04130.16980.047-0.04770.22030.02860.228610.029481.269415.015
184.9116-0.4353-0.27184.83850.7676.5272-0.02210.4395-0.1784-0.33430.1234-0.39250.51350.2154-0.12860.2115-0.00780.02160.19410.01650.16794.908382.42684.3731
198.5075-4.3115-5.82896.13734.72526.98380.2614-0.11620.96-0.26110.1689-0.9985-0.88561.0782-0.30190.2189-0.0683-0.02720.25590.01410.32310.979191.408911.1254
207.3524-1.0969-0.22694.1824-0.16986.4613-0.14190.58310.2825-0.46110.0127-0.5932-0.34980.6250.16190.182-0.05820.02910.18650.00520.260312.18688.7952-1.4839
215.18671.577-3.08151.7322-1.36893.3843-0.01990.19920.0835-0.0106-0.11070.1877-0.5407-0.8686-0.13770.23290.0454-0.03630.1878-0.00020.2292-3.015790.22426.2402
222.52470.55321.27242.40850.61093.091-0.83370.2906-0.6981-0.48760.19540.53740.0925-0.4617-0.18310.4161-0.11940.30140.29720.11160.6069-41.303249.533619.266
233.6567-0.82960.46553.17571.15614.8923-0.4714-0.9465-1.14330.69160.14320.07970.8471-0.02470.10110.22020.03050.15850.27370.13130.4379-28.240348.969415.8331
248.6887-1.74274.6521.3609-1.6723.03440.57110.4616-1.5628-1.0918-0.2970.50790.641-0.2993-1.00480.5868-0.2739-0.11260.6095-0.13060.6309-42.730947.43885.3368
250.60710.0067-0.10590.00680.05390.4432-0.0236-0.4176-0.0632-0.18620.19270.45740.1202-0.5174-0.35520.2358-0.3329-0.13221.22080.12640.7411-55.683155.78376.8948
261.8183-0.01231.61892.96450.36012.0364-0.03320.5749-0.5479-0.01890.01180.62240.4648-1.1148-0.10520.1446-0.2058-0.00420.58-0.09250.3737-44.422854.875511.7919
275.4822-3.0478-5.15813.74281.74116.7973-0.0071-0.4329-0.10550.0928-0.0753-0.2134-0.01510.42480.01380.1407-0.0571-0.02260.22270.0420.1925-27.645259.714215.1945
282.9318-1.1644-0.89382.90890.03751.65060.33050.497-0.2907-0.4394-0.45020.1695-0.1502-0.30070.07040.20.015-0.02650.2877-0.03430.1642-33.309259.86484.756
296.5515-4.1366-4.88494.29154.75846.02060.6719-0.27960.5734-0.32040.0671-0.5279-1.1580.6085-0.54940.2645-0.10780.00840.22510.00220.2818-27.807669.610810.7682
304.341-3.47072.16756.2036-2.29545.19910.26220.5920.4289-0.5854-0.3877-0.6646-0.35310.52950.20630.277-0.04210.04540.31450.06080.2331-26.562566.3786-1.6736
314.115-0.4092-3.36911.0662-0.77648.3425-0.01210.294-0.0565-0.396-0.19150.0502-0.4843-0.84080.04320.21530.0247-0.03260.27610.02210.1896-41.671766.79196.3846
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1( CHAIN A AND RESID 1:18 )A1 - 18
2X-RAY DIFFRACTION2( CHAIN A AND RESID 19:30 )A19 - 30
3X-RAY DIFFRACTION3( CHAIN A AND RESID 31:40 )A31 - 40
4X-RAY DIFFRACTION4( CHAIN A AND RESID 41:50 )A41 - 50
5X-RAY DIFFRACTION5( CHAIN A AND RESID 51:70 )A51 - 70
6X-RAY DIFFRACTION6( CHAIN A AND RESID 71:86 )A71 - 86
7X-RAY DIFFRACTION7( CHAIN A AND RESID 87:100 )A87 - 100
8X-RAY DIFFRACTION8( CHAIN A AND RESID 101:112 )A101 - 112
9X-RAY DIFFRACTION9( CHAIN A AND RESID 113:122 )A113 - 122
10X-RAY DIFFRACTION10( CHAIN A AND RESID 123:132 )A123 - 132
11X-RAY DIFFRACTION11( CHAIN A AND RESID 133:153 )A133 - 153
12X-RAY DIFFRACTION12( CHAIN B AND RESID 1:18 )B1 - 18
13X-RAY DIFFRACTION13( CHAIN B AND RESID 19:30 )B19 - 30
14X-RAY DIFFRACTION14( CHAIN B AND RESID 31:40 )B31 - 40
15X-RAY DIFFRACTION15( CHAIN B AND RESID 41:50 )B41 - 50
16X-RAY DIFFRACTION16( CHAIN B AND RESID 51:70 )B51 - 70
17X-RAY DIFFRACTION17( CHAIN B AND RESID 71:86 )B71 - 86
18X-RAY DIFFRACTION18( CHAIN B AND RESID 87:112 )B87 - 112
19X-RAY DIFFRACTION19( CHAIN B AND RESID 113:122 )B113 - 122
20X-RAY DIFFRACTION20( CHAIN B AND RESID 123:141 )B123 - 141
21X-RAY DIFFRACTION21( CHAIN B AND RESID 142:153 )B142 - 153
22X-RAY DIFFRACTION22( CHAIN C AND RESID 1:18 )C1 - 18
23X-RAY DIFFRACTION23( CHAIN C AND RESID 19:31 )C19 - 31
24X-RAY DIFFRACTION24( CHAIN C AND RESID 32:45 )C32 - 45
25X-RAY DIFFRACTION25( CHAIN C AND RESID 46:50 )C46 - 50
26X-RAY DIFFRACTION26( CHAIN C AND RESID 51:70 )C51 - 70
27X-RAY DIFFRACTION27( CHAIN C AND RESID 71:86 )C71 - 86
28X-RAY DIFFRACTION28( CHAIN C AND RESID 87:112 )C87 - 112
29X-RAY DIFFRACTION29( CHAIN C AND RESID 113:122 )C113 - 122
30X-RAY DIFFRACTION30( CHAIN C AND RESID 123:141 )C123 - 141
31X-RAY DIFFRACTION31( CHAIN C AND RESID 142:153 )C142 - 153

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