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- PDB-4f43: Protelomerase TelA mutant R255A complexed with CAAG hairpin DNA -

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Basic information

Entry
Database: PDB / ID: 4f43
TitleProtelomerase TelA mutant R255A complexed with CAAG hairpin DNA
Components
  • DNA hairpinStem-loop
  • ProtelomeraseTelomere resolvase
KeywordsRECOMBINATION/DNA / RECOMBINATION-DNA complex
Function / homology
Function and homology information


Helix Hairpins - #1780 / Telomere resolvase / Telomere resolvase ResT / Telomere resolvase ResT superfamily / Telomere resolvase / hpI Integrase; Chain A / Helix Hairpins / Helix non-globular / Special / Orthogonal Bundle / Mainly Alpha
Similarity search - Domain/homology
DNA / DNA (> 10) / Protelomerase
Similarity search - Component
Biological speciesAgrobacterium tumefaciens (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.354 Å
AuthorsShi, K. / Aihara, H.
CitationJournal: J.Biol.Chem. / Year: 2012
Title: Linear Chromosome-generating System of Agrobacterium tumefaciens C58: PROTELOMERASE GENERATES AND PROTECTS HAIRPIN ENDS.
Authors: Huang, W.M. / Dagloria, J. / Fox, H. / Ruan, Q. / Tillou, J. / Shi, K. / Aihara, H. / Aron, J. / Casjens, S.
History
DepositionMay 10, 2012Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jun 13, 2012Provider: repository / Type: Initial release
Revision 1.1Aug 29, 2012Group: Database references
Revision 1.2Feb 28, 2024Group: Data collection / Database references
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / struct_ref_seq_dif
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ref_seq_dif.details

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Protelomerase
C: DNA hairpin


Theoretical massNumber of molelcules
Total (without water)45,9162
Polymers45,9162
Non-polymers00
Water3,675204
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4870 Å2
ΔGint-24 kcal/mol
Surface area19360 Å2
MethodPISA
Unit cell
Length a, b, c (Å)118.123, 121.258, 58.124
Angle α, β, γ (deg.)90.00, 111.30, 90.00
Int Tables number5
Space group name H-MC121

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Components

#1: Protein Protelomerase / Telomere resolvase


Mass: 36070.121 Da / Num. of mol.: 1 / Fragment: UNP residues 102-421 / Mutation: R255A
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Agrobacterium tumefaciens (bacteria) / Strain: C58/ATCC 33970 / Gene: telA, Atu2523 / Production host: Escherichia coli (E. coli) / References: UniProt: Q7CWV1
#2: DNA chain DNA hairpin / Stem-loop


Mass: 9845.414 Da / Num. of mol.: 1 / Source method: obtained synthetically
#3: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 204 / 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: 4.22 Å3/Da / Density % sol: 70.88 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop / pH: 7.4
Details: 5% (w/v) PEG 4000, 10mM Tris-HCl, 300mM NaCl, pH 7.4, VAPOR DIFFUSION, HANGING DROP, temperature 293K

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Data collection

DiffractionMean temperature: 96 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 24-ID-C / Wavelength: 0.979 Å
DetectorType: ADSC QUANTUM 315 / Detector: CCD / Date: Nov 10, 2010
RadiationMonochromator: Si 111 CHANNEL / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.979 Å / Relative weight: 1
ReflectionResolution: 2.35→50 Å / Num. all: 22687 / Num. obs: 22687 / % possible obs: 73.1 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0
Reflection shellResolution: 2.35→2.39 Å / % possible all: 45.1

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Processing

Software
NameVersionClassification
ADSCQuantumdata collection
PHASERphasing
PHENIX(phenix.refine: 1.7.3_928)refinement
HKL-2000data reduction
HKL-2000data scaling
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.354→40.388 Å / SU ML: 0.29 / σ(F): 0 / Phase error: 34.72 / Stereochemistry target values: ML
RfactorNum. reflection% reflectionSelection details
Rfree0.2898 900 4.93 %Random
Rwork0.2366 ---
all0.2394 18266 --
obs0.2394 18266 57.86 %-
Solvent computationShrinkage radii: 0.6 Å / VDW probe radii: 0.9 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 36.735 Å2 / ksol: 0.338 e/Å3
Displacement parameters
Baniso -1Baniso -2Baniso -3
1-3.0482 Å20 Å27.3734 Å2
2---2.0557 Å2-0 Å2
3----19.5753 Å2
Refinement stepCycle: LAST / Resolution: 2.354→40.388 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms2532 651 0 204 3387
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0023412
X-RAY DIFFRACTIONf_angle_d0.7094772
X-RAY DIFFRACTIONf_dihedral_angle_d18.1891264
X-RAY DIFFRACTIONf_chiral_restr0.045523
X-RAY DIFFRACTIONf_plane_restr0.003496
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.354-2.50170.6123380.3951826X-RAY DIFFRACTION17
2.5017-2.69480.399900.33111657X-RAY DIFFRACTION33
2.6948-2.96590.2991230.32152386X-RAY DIFFRACTION48
2.9659-3.39490.34241580.26553239X-RAY DIFFRACTION64
3.3949-4.27650.26882340.20984367X-RAY DIFFRACTION87
4.2765-40.3880.25952570.2134891X-RAY DIFFRACTION97
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)
14.182-4.3367-1.04715.7002-0.1641.5618-0.1166-0.05830.20050.0457-0.0113-0.3661-0.09270.01140.03360.19420.07590.07530.19210.00770.746133.9722-31.17070.7396
20.3496-0.39710.07410.5261-0.14790.1773-0.1142-0.0766-0.04930.0976-0.0123-0.13670.00240.0361-0.38-0.15510.2985-0.1357-0.31420.21640.473921.2899-33.50246.2763
30.4549-1.1866-0.21313.85210.5040.3192-0.1233-0.1248-0.18260.37190.18950.06910.07310.018-0.03270.10140.0298-0.00180.04470.01760.30034.8656-14.284710.2045
40.0127-0.0392-0.01710.14790.06360.0020.1020.00920.2794-0.05940.1415-0.4024-0.03310.18450.8211-0.1866-0.21750.0116-0.8440.09270.527320.29780.5977-3.065
50.9398-1.8592-1.30864.12731.73373.45610.0895-0.03710.11890.2531-0.22530.5751-0.5313-0.30040.21830.51220.0534-0.09110.2801-0.27170.76872.110314.99798.1837
61.271-1.70910.89398.0253-6.2976.3270.12530.04160.3025-0.8344-0.4473-2.2914-0.51580.31550.32580.43320.0433-0.10370.2122-0.05670.838210.0392-15.545-5.0237
73.34770.008-0.86650.1226-0.12750.35270.0248-0.29730.35580.0166-0.280.31-0.0433-0.41780.25360.5047-0.0869-0.3440.5387-0.07031.21296.5804-18.371-5.7662
86.4829-1.7778-0.71460.50830.10390.48670.0339-0.2726-0.414-0.00010.01910.10270.1163-0.1584-0.0490.436-0.0791-0.19520.68060.13351.53752.8556-21.7916-2.9764
97.28941.3013-0.09341.92590.59840.83540.1844-0.1081-0.63870.0447-0.07790.11910.2858-0.4227-0.15160.4951-0.156-0.39650.9460.15291.06236.0389-24.10030.5917
106.7597-0.5861.62786.07261.8623.49050.3491-0.3078-0.88330.0907-0.19320.27070.423-0.1463-0.18730.3023-0.075-0.25650.35550.00430.814910.5844-24.11281.7638
112.15980.0090.37681.4791.28841.1852-0.00240.00270.0039-0.05580.0369-0.2754-0.02080.0488-0.07550.1994-0.0842-0.05980.23850.0750.62715.2377-22.14190.4143
121.0577-0.2205-0.24280.50120.520.84280.03780.0968-0.14490.01470.0848-0.16030.0770.1344-0.11830.18970.046-0.16620.2054-0.18780.518118.5844-18.2142-0.3099
133.44581.99240.79131.87760.72332.23190.1381-0.41010.35850.0318-0.25110.3286-0.0039-0.16490.11690.2742-0.093-0.19710.28970.12580.748621.068-14.25050.3892
142.69822.05151.79332.27461.31073.3850.0932-0.0145-0.27190.0435-0.0007-0.15430.09030.0852-0.08070.2011-0.0288-0.1370.217-0.09670.466522.2161-10.53084.1861
156.3972.63171.76053.16990.18472.81280.108-0.0196-0.26310.0345-0.0146-0.09110.09350.0715-0.07670.2805-0.0904-0.17480.3288-0.11290.577822.822-9.82379.7023
167.16350.86863.03081.2150.57474.94470.0012-0.14240.04310.0350.0489-0.07550.0373-0.1638-0.01120.39910.0475-0.31980.3897-0.12520.955624.3653-10.077914.4525
170.76550.63170.19410.54860.2030.6301-0.025-0.09890.2611-0.0643-0.02530.20950.0018-0.22410.07880.5287-0.1274-0.34730.7006-0.14790.922126.8245-12.269318.5475
184.85983.4394-4.63577.7517-1.67714.9056-0.0221-1.47730.5168-0.42890.24681.08020.0904-1.899-0.25520.49030.0484-0.40490.8498-0.04160.719929.5464-16.206521.1804
198.98791.4412-3.07518.1805-4.87447.64390.5659-0.2026-1.57430.0268-0.237-0.08950.96050.4404-0.37490.64070.1683-0.45590.96950.16580.950333.2153-19.522621.8288
202-4.72454.78536.8477-3.95599.95711.24390.1652-3.5861-0.5072-0.39050.78171.3352-0.546-0.89890.49120.1343-0.35620.81960.05931.194937.7935-21.065520.5482
217.3916-2.28923.82376.9561-1.0249.39540.73040.3928-2.013-0.0818-0.17830.10380.9952-0.4288-0.62210.4714-0.0436-0.40480.8843-0.04430.942742.9781-20.600819.7696
222.2691-2.5839-3.37428.75293.66966.40560.32610.9587-1.2430.07390.2238-0.6460.4471.1243-0.5840.5476-0.0382-0.47481.1334-0.06961.070347.0934-18.34319.7321
238.15170.7513-0.35868.9422-5.31624.3090.62172.5908-2.2819-0.66820.50760.12511.78270.0322-1.13930.9031-0.0531-0.64171.4335-0.1641.283849.7912-14.396420.9979
244.70740.8713-0.00293.56871.87262.6958-0.8949-0.48912.8712-0.12960.13930.5896-0.9413-0.29590.78260.87990.0171-0.63751.399-0.15271.438944.7198-11.878729.611
259.7565-6.97472.34187.9794-6.2557.5728-0.8463-2.33152.72360.3856-0.45310.1991-1.3646-0.24891.32910.93610.0699-0.67171.6585-0.13821.582842.526-9.290826.8297
2623.3733-8.43951.2333-1.96452-1.276-3.2445.43290.2809-0.52471.0293-2.98550.69591.81570.9452-0.042-0.64961.2457-0.25011.608841.9615-8.659222.0593
272.73134.9543-0.67998.9867-1.24688.4842-0.7999-1.2724.4598-0.2812-0.26151.0464-1.66660.43741.08850.6573-0.0665-0.49660.7899-0.01981.459240.8075-9.763117.6791
289.1971-5.68811.24074.5811.47264.8866-0.73871.04942.47040.44370.4156-0.9894-0.79751.17820.33690.6135-0.0395-0.48050.5938-0.00961.065539.687-12.851814.0151
295.9031-6.62311.23128.63361.50127.16410.09551.23550.9120.58640.1504-1.63870.31971.6583-0.26590.41910.0344-0.34890.7202-0.02790.927937.0873-16.181611.8619
301.0327-1.1703-0.41381.78570.26980.25220.12530.1256-0.28970.12570.0458-0.37960.19460.1096-0.19190.3492-0.0313-0.29860.5844-0.09280.901332.9176-19.006311.144
316.37620.0122.72261.6826-0.03063.3049-0.2017-0.19680.6987-0.01960.05440.0556-0.2695-0.01740.1270.38160.0362-0.30240.43250.01781.049928.5012-20.941513.1993
328.19041.68810.94241.8912-0.18493.37990.2655-0.3791-1.07460.06330.0119-0.18850.38130.0072-0.29010.3137-0.0196-0.20860.5031-0.01491.102424.4556-20.437315.2062
334.72091.8261.37911.45051.05293.26770.2201-0.2781-0.50480.1624-0.0516-0.13340.2974-0.0565-0.18660.3033-0.0965-0.2690.44450.02350.552120.2939-17.435214.0227
345.993-2.4455-3.3590.99971.30354.2759-0.0836-0.9239-0.7670.0762-0.13470.49510.20610.00760.23210.1749-0.0662-0.06720.39820.1750.706916.7322-14.642611.8484
353.30860.33480.89610.25930.48221.0403-0.0269-0.05550.2169-0.0066-0.00980.0069-0.0423-0.0490.07940.2094-0.0848-0.16210.2780.19750.534514.2372-11.98848.6102
368.06490.98173.38793.7339-0.26334.0002-0.1316-0.25480.2870.0990.0858-0.0435-0.1328-0.12970.06790.32550.1211-0.2580.2748-0.15460.490512.9178-11.03913.5858
370.12320.0533-0.04890.05930.01690.0592-0.0012-0.0055-0.01810.00030.00770.01860.0039-0.0117-0.01790.1620.0083-0.14940.38240.00730.285411.3474-13.4271-1.0873
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain A and resid 103:122
2X-RAY DIFFRACTION2chain A and resid 124:195
3X-RAY DIFFRACTION3chain A and resid 197:219
4X-RAY DIFFRACTION4chain A and resid 220:409
5X-RAY DIFFRACTION5chain A and resid 410:421
6X-RAY DIFFRACTION6chain C and resid 15:15
7X-RAY DIFFRACTION7chain C and resid 16:16
8X-RAY DIFFRACTION8chain C and resid 17:17
9X-RAY DIFFRACTION9chain C and resid 18:18
10X-RAY DIFFRACTION10chain C and resid 19:19
11X-RAY DIFFRACTION11chain C and resid 20:20
12X-RAY DIFFRACTION12chain C and resid 21:21
13X-RAY DIFFRACTION13chain C and resid 22:22
14X-RAY DIFFRACTION14chain C and resid 23:23
15X-RAY DIFFRACTION15chain C and resid 24:24
16X-RAY DIFFRACTION16chain C and resid 25:25
17X-RAY DIFFRACTION17chain C and resid 26:26
18X-RAY DIFFRACTION18chain C and resid 27:27
19X-RAY DIFFRACTION19chain C and resid 28:28
20X-RAY DIFFRACTION20chain C and resid 29:29
21X-RAY DIFFRACTION21chain C and resid 30:30
22X-RAY DIFFRACTION22chain C and resid 31:31
23X-RAY DIFFRACTION23chain C and resid 32:32
24X-RAY DIFFRACTION24chain C and resid 1:1
25X-RAY DIFFRACTION25chain C and resid 2:2
26X-RAY DIFFRACTION26chain C and resid 3:3
27X-RAY DIFFRACTION27chain C and resid 4:4
28X-RAY DIFFRACTION28chain C and resid 5:5
29X-RAY DIFFRACTION29chain C and resid 6:6
30X-RAY DIFFRACTION30chain C and resid 7:7
31X-RAY DIFFRACTION31chain C and resid 8:8
32X-RAY DIFFRACTION32chain C and resid 9:9
33X-RAY DIFFRACTION33chain C and resid 10:10
34X-RAY DIFFRACTION34chain C and resid 11:11
35X-RAY DIFFRACTION35chain C and resid 12:12
36X-RAY DIFFRACTION36chain C and resid 13:13
37X-RAY DIFFRACTION37chain C and resid 14:14

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