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- PDB-5ldi: Crystal structure of E.coli LigT in apo form -

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Basic information

Entry
Database: PDB / ID: 5ldi
TitleCrystal structure of E.coli LigT in apo form
ComponentsRNA 2',3'-cyclic phosphodiesterase
KeywordsHYDROLASE / Enzyme / 2H phosphoesterase/ligase
Function / homology
Function and homology information


RNA 2',3'-cyclic 3'-phosphodiesterase / 2'-5'-RNA ligase activity / 2',3'-cyclic-nucleotide 3'-phosphodiesterase activity / ATP binding
Similarity search - Function
2'-5' RNA ligase superfamily / RNA 2',3'-cyclic phosphodiesterase / LigT like Phosphoesterase / Cyclic Phosphodiesterase; Chain: A, / Cyclic phosphodiesterase / Cyclic phosphodiesterase / Alpha-Beta Complex / Alpha Beta
Similarity search - Domain/homology
RNA 2',3'-cyclic phosphodiesterase
Similarity search - Component
Biological speciesEscherichia coli BL21 (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.1 Å
AuthorsMyllykoski, M. / Kursula, P.
CitationJournal: PLoS ONE / Year: 2017
Title: Structural aspects of nucleotide ligand binding by a bacterial 2H phosphoesterase.
Authors: Myllykoski, M. / Kursula, P.
History
DepositionJun 27, 2016Deposition site: PDBE / Processing site: PDBE
Revision 1.0Jan 18, 2017Provider: repository / Type: Initial release
Revision 1.1Feb 8, 2017Group: Database references
Revision 1.2Jan 10, 2024Group: Data collection / Database references / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: RNA 2',3'-cyclic phosphodiesterase
B: RNA 2',3'-cyclic phosphodiesterase
C: RNA 2',3'-cyclic phosphodiesterase
D: RNA 2',3'-cyclic phosphodiesterase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)80,2867
Polymers80,1804
Non-polymers1063
Water9,170509
1
A: RNA 2',3'-cyclic phosphodiesterase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)20,0802
Polymers20,0451
Non-polymers351
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
B: RNA 2',3'-cyclic phosphodiesterase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)20,0802
Polymers20,0451
Non-polymers351
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
C: RNA 2',3'-cyclic phosphodiesterase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)20,0802
Polymers20,0451
Non-polymers351
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
D: RNA 2',3'-cyclic phosphodiesterase


Theoretical massNumber of molelcules
Total (without water)20,0451
Polymers20,0451
Non-polymers00
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)63.390, 88.320, 73.840
Angle α, β, γ (deg.)90.00, 115.01, 90.00
Int Tables number4
Space group name H-MP1211

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Components

#1: Protein
RNA 2',3'-cyclic phosphodiesterase / RNA 2' / 3'-CPDase


Mass: 20045.029 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Escherichia coli BL21(DE3) (bacteria) / Gene: thpR, ECBD_3472 / Plasmid: pTH 27 / Production host: Escherichia coli BL21(DE3) (bacteria)
References: UniProt: A0A140NFI1, Hydrolases; Acting on ester bonds; Phosphoric-diester hydrolases
#2: Chemical ChemComp-CL / CHLORIDE ION / Chloride


Mass: 35.453 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Cl
#3: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 509 / 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: 2.34 Å3/Da / Density % sol: 47.35 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop / pH: 7.5
Details: 0.1 M Tris-HCl pH 7.5, 0.2 M MgCl2, 14% (w/v) PEG 8000

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: PETRA III, DESY / Beamline: P11 / Wavelength: 1.033 Å
DetectorType: DECTRIS PILATUS 6M-F / Detector: PIXEL / Date: May 18, 2013
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.033 Å / Relative weight: 1
ReflectionResolution: 2.1→50 Å / Num. obs: 43063 / % possible obs: 99.6 % / Redundancy: 3.81 % / Biso Wilson estimate: 35.6 Å2 / CC1/2: 0.998 / Rmerge(I) obs: 0.076 / Net I/σ(I): 11.93
Reflection shellResolution: 2.1→2.15 Å / Redundancy: 3.83 % / Rmerge(I) obs: 0.918 / Mean I/σ(I) obs: 1.3 / % possible all: 99.8

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Processing

Software
NameVersionClassification
PHENIX1.9_1692refinement
XDSdata reduction
XSCALEdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDBid:1iuh
Resolution: 2.1→36.604 Å / SU ML: 0.26 / Cross valid method: FREE R-VALUE / σ(F): 1.99 / Phase error: 24.89
RfactorNum. reflection% reflectionSelection details
Rfree0.2267 2153 5 %Random selection
Rwork0.1774 ---
obs0.1799 43031 99.81 %-
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Displacement parametersBiso mean: 54.9 Å2
Refinement stepCycle: LAST / Resolution: 2.1→36.604 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms5520 0 3 509 6032
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0045726
X-RAY DIFFRACTIONf_angle_d0.9817790
X-RAY DIFFRACTIONf_dihedral_angle_d12.2792123
X-RAY DIFFRACTIONf_chiral_restr0.037832
X-RAY DIFFRACTIONf_plane_restr0.0041015
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.0999-2.14880.29431420.27522698X-RAY DIFFRACTION100
2.1488-2.20250.30951430.25612712X-RAY DIFFRACTION100
2.2025-2.26210.29881440.25012737X-RAY DIFFRACTION100
2.2621-2.32860.3081430.23832702X-RAY DIFFRACTION100
2.3286-2.40380.30681430.22652718X-RAY DIFFRACTION100
2.4038-2.48960.29621420.21762701X-RAY DIFFRACTION100
2.4896-2.58930.26231430.21072714X-RAY DIFFRACTION100
2.5893-2.70710.31261430.20252715X-RAY DIFFRACTION100
2.7071-2.84980.24791440.19892740X-RAY DIFFRACTION100
2.8498-3.02830.25021440.18162737X-RAY DIFFRACTION100
3.0283-3.26190.24561430.17352707X-RAY DIFFRACTION100
3.2619-3.58990.22391440.1692732X-RAY DIFFRACTION100
3.5899-4.10880.19741440.14682748X-RAY DIFFRACTION100
4.1088-5.17430.17051440.13332737X-RAY DIFFRACTION100
5.1743-36.610.1681470.16282780X-RAY DIFFRACTION99
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)
13.0354-0.62950.98944.836-1.73398.76950.19860.40090.4647-0.42290.16540.4043-0.6382-0.4945-0.39650.34920.03870.00080.34270.13750.410292.2328-16.4554-9.2695
25.1072-2.0334-5.64296.33632.30369.3451-0.1952-0.1404-1.19020.2241-0.03690.26330.6779-0.3180.23420.2165-0.02390.00280.24890.01880.271484.4226-29.28948.3381
36.5119-0.94131.27845.49950.23165.0688-0.0396-0.16270.3989-0.35530.0869-0.03140.0541-0.38390.19530.225-0.02670.00730.42790.01470.358374.3619-23.90993.4029
43.75372.7002-5.07183.766-3.4436.7040.04560.46330.1755-0.5582-0.0796-0.2156-0.1367-0.47010.02330.3520.06090.01340.39440.07160.41389.8154-14.9954-5.6556
56.61211.28283.92094.54281.61863.73990.39960.80290.7659-0.7933-0.5835-1.0364-0.45750.50680.01270.54450.13640.27420.61610.23580.766102.1995-9.4076-13.7081
62.8644-0.7043-0.15790.87860.00610.8698-0.2445-0.15890.64090.19780.183-0.1458-0.2271-0.07810.02850.32910.0334-0.03110.20360.00220.368189.7172-14.01358.5856
74.9506-0.2615-1.44877.8-5.51244.4009-0.03920.02031.34740.0594-0.0399-0.5711-1.14760.2219-0.04280.4627-0.03220.03850.25750.04880.692999.4872-5.8109-0.5225
84.6959-3.073-0.61363.2650.75750.2219-0.1110.72791.38860.0265-0.297-0.3608-0.1127-1.56310.20190.55090.0135-0.00860.65540.0590.93788.7322-3.5741-1.1673
94.6198-2.10034.33689.160.43667.6486-0.18610.89410.54380.0428-0.30240.37380.1577-0.08670.4260.2986-0.02150.04310.2436-0.01870.286678.2799-17.26563.5026
104.456-0.6995-0.48512.2992-1.06234.05620.06560.37860.1884-0.1102-0.0795-0.00720.0086-0.38460.0210.3255-0.00260.00450.2377-0.00730.307888.9213-22.03023.0884
112.5698-2.2223-0.14185.58332.58636.63590.00590.2732-0.4459-0.0813-0.1879-0.19270.0519-0.135-0.01590.34710.04440.07210.31760.13930.346296.5565-21.0978-6.7078
128.57514.0911-4.31556.3856-0.99677.83050.1658-0.2622-0.53270.2668-0.17550.23330.1766-0.1156-0.05780.25130.01920.00850.28580.07430.322566.70073.80576.9072
134.13752.77334.32386.67845.12237.68140.2342-0.3618-0.2612-0.0799-0.106-0.62150.76490.8601-0.41530.31260.0330.00590.3846-0.0030.391488.37447.70077.8579
142.03115.91843.49164.99072.39261.27151.9597-2.951-2.11721.04-0.6898-0.84481.18880.8434-1.05050.5477-0.2302-0.09551.39030.08760.651285.10475.098419.792
152.44311.28930.51663.5374-0.20113.924-0.2068-0.6394-0.19650.35050.1446-0.18010.26330.17740.17440.31030.02740.04090.2827-0.01070.280968.02946.02769.2112
166.47253.3701-3.79482.4511-1.56912.6139-0.27880.0819-0.4416-0.15930.67770.23950.1003-1.2447-0.20730.1947-0.0198-0.03070.43780.04080.422954.60625.62190.6806
173.35450.7119-0.56691.5771-0.52810.08120.0725-0.66440.56770.2347-0.11880.0012-0.1865-0.06030.03390.32840.01820.05110.3913-0.13220.38576.046417.92488.6889
188.92254.90180.84316.34611.88054.97940.4647-0.2381.3170.20060.18890.4711-1.1258-0.4868-0.30980.32250.06930.05810.32410.01360.401362.688418.23183.0649
193.9485-0.2751-1.3354.6781-1.00050.80450.0582-1.320.40990.82420.1729-0.065-0.64-0.5888-0.15680.5277-0.0170.0890.7209-0.04250.351570.364412.822914.8667
203.93271.1551-1.40822.43730.55451.38270.049-0.544-0.36080.2341-0.1314-0.12940.20980.0846-0.03610.19670.0275-0.01170.30320.05080.26877.85668.40657.6658
215.5834-1.69923.37636.5186-1.67012.8215-0.1227-0.296-0.20680.1326-0.049-0.580.07410.0696-0.01960.19870.03550.02130.1907-0.05770.299169.04693.14031.0997
225.31034.6782-3.31374.5808-2.6534.838-0.3171-0.911-0.6015-0.4926-0.2095-0.6881-0.16391.36850.22630.4329-0.08910.07760.5555-0.01380.35472.750919.201837.3736
238.42050.72880.05334.22873.88024.7816-0.3872-0.679-0.880.060.2499-0.70521.25840.9415-0.03680.5220.01560.01790.35640.09480.347763.48290.931840.9718
243.41460.30452.32543.26644.30116.7072-0.85740.0723-0.9253-0.11820.7897-2.27480.86481.3549-0.42950.82880.08460.26570.5465-0.0440.921470.3278-1.822130.4936
252.34381.82011.36993.67271.31313.19-0.45010.16690.0742-0.68930.2933-0.3031-0.28710.41610.13030.515-0.0314-0.01350.42960.04510.261665.615518.921934.0849
261.7987-0.56740.694.0999-0.37611.6947-0.06230.56950.4037-1.3398-0.41580.0193-0.88910.16240.42220.7876-0.0661-0.09560.49080.05080.456863.868522.848331.1092
272.86961.87540.32381.2108-0.62532.5384-0.330.4717-0.5053-0.40680.2527-0.4030.33540.33550.02520.3821-0.03160.11480.3369-0.0950.368866.12819.262436.2176
282.7472-2.3292-0.7193.49663.06836.576-0.92-0.0183-0.41890.56010.36090.02690.56750.46480.22130.4111-0.05280.06490.30340.03770.374472.072219.690143.091
292.5386-0.13810.72230.330.88643.6501-0.6691.1141-0.4341-0.72130.36380.10180.99250.62830.310.9352-0.2674-0.01040.7733-0.15440.3873.9214-3.7723-32.3288
308.41786.5336-7.04995.0613-5.24965.7003-0.3863-0.0809-0.8903-0.25230.0883-1.3370.8731.05140.12970.45420.02830.04250.4132-0.0880.386978.0571-5.7315-10.1819
311.77791.6144-0.89442.0331-2.59175.8492-0.4320.0874-0.3373-1.6980.2993-0.70892.7473-0.41550.11350.995-0.01360.00280.4707-0.03250.432472.6769-10.7442-17.0789
321.21770.5148-0.1113.77732.92392.6817-0.48870.83290.2516-1.83210.36240.72140.9066-0.05250.55911.0768-0.4268-0.10541.3052-0.02720.35470.73781.621-40.3249
333.3153-1.1850.57830.512-0.63472.85130.0440.15190.1434-0.51030.12560.58870.5349-0.4547-0.21450.3761-0.0698-0.08280.35610.00240.335765.88251.4217-17.0061
343.3872-0.32521.61666.61752.05528.0692-0.21412.10441.3688-1.2658-0.1012.30730.0908-2.44150.0450.6266-0.1099-0.29751.12220.36950.728364.68678.4986-31.1517
355.1632-0.0987-2.41163.88670.99882.07710.60670.74590.039-2.0546-0.0731.62882.1456-1.9353-0.18280.8428-0.2367-0.12750.64550.01770.585262.8538-3.3145-22.7553
365.1596-0.6390.99316.08954.34313.73580.0154-0.6678-1.2844-0.1655-0.4775-0.35761.1684-0.24930.22320.6767-0.07730.03580.498-0.05110.379867.4203-6.4252-7.2603
373.30411.2626-0.11031.52790.43750.4782-0.64560.4784-0.7309-0.36310.50580.02291.24420.2972-0.02510.8224-0.0460.04010.4271-0.06870.416176.8263-2.4158-26.9447
387.74651.8038-0.45393.4696-1.31064.2968-0.3460.7366-0.4323-0.62320.0077-0.27711.041-0.3234-0.06730.6305-0.09920.06030.4462-0.06220.335478.25390.3041-30.1765
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 2 through 14 )
2X-RAY DIFFRACTION2chain 'A' and (resid 15 through 28 )
3X-RAY DIFFRACTION3chain 'A' and (resid 29 through 38 )
4X-RAY DIFFRACTION4chain 'A' and (resid 39 through 53 )
5X-RAY DIFFRACTION5chain 'A' and (resid 54 through 66 )
6X-RAY DIFFRACTION6chain 'A' and (resid 67 through 96 )
7X-RAY DIFFRACTION7chain 'A' and (resid 97 through 113 )
8X-RAY DIFFRACTION8chain 'A' and (resid 114 through 124 )
9X-RAY DIFFRACTION9chain 'A' and (resid 125 through 134 )
10X-RAY DIFFRACTION10chain 'A' and (resid 135 through 162 )
11X-RAY DIFFRACTION11chain 'A' and (resid 163 through 176 )
12X-RAY DIFFRACTION12chain 'B' and (resid 3 through 14 )
13X-RAY DIFFRACTION13chain 'B' and (resid 15 through 28 )
14X-RAY DIFFRACTION14chain 'B' and (resid 29 through 38 )
15X-RAY DIFFRACTION15chain 'B' and (resid 39 through 53 )
16X-RAY DIFFRACTION16chain 'B' and (resid 54 through 66 )
17X-RAY DIFFRACTION17chain 'B' and (resid 67 through 96 )
18X-RAY DIFFRACTION18chain 'B' and (resid 97 through 111 )
19X-RAY DIFFRACTION19chain 'B' and (resid 112 through 134 )
20X-RAY DIFFRACTION20chain 'B' and (resid 135 through 162 )
21X-RAY DIFFRACTION21chain 'B' and (resid 163 through 176 )
22X-RAY DIFFRACTION22chain 'C' and (resid 4 through 14 )
23X-RAY DIFFRACTION23chain 'C' and (resid 15 through 28 )
24X-RAY DIFFRACTION24chain 'C' and (resid 29 through 38 )
25X-RAY DIFFRACTION25chain 'C' and (resid 39 through 96 )
26X-RAY DIFFRACTION26chain 'C' and (resid 97 through 130 )
27X-RAY DIFFRACTION27chain 'C' and (resid 131 through 162 )
28X-RAY DIFFRACTION28chain 'C' and (resid 163 through 176 )
29X-RAY DIFFRACTION29chain 'D' and (resid 2 through 14 )
30X-RAY DIFFRACTION30chain 'D' and (resid 15 through 28 )
31X-RAY DIFFRACTION31chain 'D' and (resid 29 through 46 )
32X-RAY DIFFRACTION32chain 'D' and (resid 47 through 66 )
33X-RAY DIFFRACTION33chain 'D' and (resid 67 through 96 )
34X-RAY DIFFRACTION34chain 'D' and (resid 97 through 113 )
35X-RAY DIFFRACTION35chain 'D' and (resid 114 through 130 )
36X-RAY DIFFRACTION36chain 'D' and (resid 131 through 145 )
37X-RAY DIFFRACTION37chain 'D' and (resid 146 through 162 )
38X-RAY DIFFRACTION38chain 'D' and (resid 163 through 176 )

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