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- PDB-8pqr: Nucleoside 2'deoxyribosyltransferase from Chroococcidiopsis therm... -

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Basic information

Entry
Database: PDB / ID: 8pqr
TitleNucleoside 2'deoxyribosyltransferase from Chroococcidiopsis thermalis PCC 7203 WT bound to DAD_Immucillin-H
ComponentsNucleoside 2-deoxyribosyltransferase
KeywordsPROTEIN BINDING / DAD_Immucillin-H / transferase
Function / homologydeoxyribonucleoside 5'-monophosphate N-glycosidase activity / deoxyribonucleoside monophosphate catabolic process / Nucleoside 2-deoxyribosyltransferase / Nucleoside 2-deoxyribosyltransferase / transferase activity / Chem-DIH / Nucleoside 2-deoxyribosyltransferase
Function and homology information
Biological speciesChroococcidiopsis thermalis PCC 7203 (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.586 Å
AuthorsTang, P. / Harding, C.J. / Czekster, C.M.
Funding support United Kingdom, 1items
OrganizationGrant numberCountry
Other privateIBioIC 2020-2-1 United Kingdom
CitationJournal: Acs Catalysis / Year: 2024
Title: Snapshots of the Reaction Coordinate of a Thermophilic 2'-Deoxyribonucleoside/ribonucleoside Transferase.
Authors: Tang, P. / Harding, C.J. / Dickson, A.L. / da Silva, R.G. / Harrison, D.J. / Czekster, C.M.
History
DepositionJul 11, 2023Deposition site: PDBE / Processing site: PDBE
Revision 1.0Feb 21, 2024Provider: repository / Type: Initial release
Revision 1.1Mar 20, 2024Group: Database references / Category: citation
Item: _citation.journal_volume / _citation.pdbx_database_id_PubMed / _citation.title

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
B: Nucleoside 2-deoxyribosyltransferase
A: Nucleoside 2-deoxyribosyltransferase
D: Nucleoside 2-deoxyribosyltransferase
C: Nucleoside 2-deoxyribosyltransferase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)71,8188
Polymers70,7574
Non-polymers1,0614
Water8,449469
1


  • Idetical with deposited unit
  • defined by author&software
  • Evidence: gel filtration, The corresponding mass of ~62kDa calculated from a calibration curve of Superdex 75 Increase 10/300 GL
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area13670 Å2
ΔGint-65 kcal/mol
Surface area22520 Å2
MethodPISA
Unit cell
Length a, b, c (Å)97.280, 97.280, 65.850
Angle α, β, γ (deg.)90.00, 90.00, 120.00
Int Tables number145
Space group name H-MP32

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Components

#1: Protein
Nucleoside 2-deoxyribosyltransferase


Mass: 17689.146 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Chroococcidiopsis thermalis PCC 7203 (bacteria)
Strain: PCC 7203 / Gene: Chro_1188 / Production host: Escherichia coli BL21 (bacteria) / References: UniProt: K9TVX3
#2: Chemical
ChemComp-DIH / 7-[[(3R,4R)-3-(hydroxymethyl)-4-oxidanyl-pyrrolidin-1-ium-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one


Mass: 265.288 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C12H17N4O3 / Feature type: SUBJECT OF INVESTIGATION
#3: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 469 / Source method: isolated from a natural source / Formula: H2O
Has ligand of interestY

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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: 2.52 Å3/Da / Density % sol: 51.26 %
Crystal growTemperature: 293.15 K / Method: vapor diffusion, sitting drop / pH: 6.5
Details: 28% v/v PEG Smear Broad; 0.1 M Tris pH 8.5; 0.15 M Ammonium Acetate; 0.01 M Calcium chloride dihydrate

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Data collection

DiffractionMean temperature: 298 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: Diamond / Beamline: I04 / Wavelength: 0.9795 Å
DetectorType: DECTRIS EIGER2 XE 16M / Detector: PIXEL / Date: May 31, 2022
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9795 Å / Relative weight: 1
ReflectionResolution: 1.586→51.882 Å / Num. obs: 94410 / % possible obs: 100 % / Redundancy: 10.1 % / CC1/2: 0.998 / Rmerge(I) obs: 0.121 / Rpim(I) all: 0.039 / Rrim(I) all: 0.127 / Net I/σ(I): 8.7
Reflection shellResolution: 1.586→1.613 Å / Redundancy: 6.5 % / Rmerge(I) obs: 1.235 / Mean I/σ(I) obs: 0.7 / Num. unique obs: 4705 / CC1/2: 0.4 / Rpim(I) all: 1.082 / Rrim(I) all: 2.817 / % possible all: 99.9

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Processing

Software
NameVersionClassification
PHENIX(1.14_3260: ???)refinement
PHENIX1.19.2-4158phasing
autoPROC1.0.5data processing
autoPROC1.0.5data scaling
XDSBuilt 20220110data reduction
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.586→51.882 Å / SU ML: 0.21 / Cross valid method: FREE R-VALUE / σ(F): 1.98 / Phase error: 28.34 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.1966 4538 4.85 %
Rwork0.1701 --
obs0.1714 93627 99.16 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 1.586→51.882 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms4979 0 76 470 5525
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0075213
X-RAY DIFFRACTIONf_angle_d0.9227088
X-RAY DIFFRACTIONf_dihedral_angle_d6.2573412
X-RAY DIFFRACTIONf_chiral_restr0.059749
X-RAY DIFFRACTIONf_plane_restr0.007914
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.5861-1.60410.45851090.44682547X-RAY DIFFRACTION84
1.6041-1.6230.48711480.42012747X-RAY DIFFRACTION93
1.623-1.64280.40221360.39553000X-RAY DIFFRACTION98
1.6428-1.66360.30631300.36862993X-RAY DIFFRACTION100
1.6636-1.68550.37511260.33993015X-RAY DIFFRACTION100
1.6855-1.70860.31861600.31483001X-RAY DIFFRACTION100
1.7086-1.7330.30161100.29493029X-RAY DIFFRACTION100
1.733-1.75890.31461380.27643002X-RAY DIFFRACTION100
1.7589-1.78640.29231540.27272968X-RAY DIFFRACTION100
1.7864-1.81560.31061500.27412994X-RAY DIFFRACTION100
1.8156-1.8470.27691640.23762986X-RAY DIFFRACTION100
1.847-1.88050.26771460.22073040X-RAY DIFFRACTION100
1.8805-1.91670.24731220.20563013X-RAY DIFFRACTION100
1.9167-1.95580.1961760.19042983X-RAY DIFFRACTION100
1.9558-1.99840.20581620.18352993X-RAY DIFFRACTION100
1.9984-2.04490.20911600.18392959X-RAY DIFFRACTION100
2.0449-2.0960.22162020.17832993X-RAY DIFFRACTION100
2.096-2.15270.21851360.17532964X-RAY DIFFRACTION100
2.1527-2.2160.21471460.17243024X-RAY DIFFRACTION100
2.216-2.28750.19911440.16982982X-RAY DIFFRACTION100
2.2875-2.36930.19841540.16623016X-RAY DIFFRACTION100
2.3693-2.46420.20031780.17082927X-RAY DIFFRACTION100
2.4642-2.57630.20781960.16972981X-RAY DIFFRACTION100
2.5763-2.71210.20161720.16892955X-RAY DIFFRACTION100
2.7121-2.8820.19141800.16382996X-RAY DIFFRACTION100
2.882-3.10450.21421100.17443022X-RAY DIFFRACTION100
3.1045-3.41690.2011220.16183019X-RAY DIFFRACTION100
3.4169-3.91120.19321740.14613000X-RAY DIFFRACTION100
3.9112-4.92710.14851620.12272972X-RAY DIFFRACTION100
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)
12.4081-0.40350.43652.6907-3.29254.7488-0.2362-0.4423-0.6953-0.0381-0.0501-0.59770.61310.17590.21590.37090.01440.05970.32460.11720.4552-10.5764-55.58645.4694
21.56780.57710.11291.11170.57161.18150.0206-0.1372-0.2586-0.0819-0.0428-0.29580.1170.16-0.0070.29220.0175-0.00020.30870.06670.3409-2.9989-46.54443.9572
31.5539-0.46780.61241.30650.29561.99450.05210.0749-0.2005-0.1189-0.1081-0.1730.15660.15850.07020.33220.010.0190.28560.01930.3192-12.4811-48.1307-4.0463
44.40011.50221.81470.68950.30181.2697-0.0915-0.29250.3749-0.0714-0.11130.41680.164-0.43320.29370.3240.0090.00130.4255-0.07530.3647-16.9956-30.79668.1018
52.05550.11991.19692.1207-0.69262.3609-0.0923-0.41520.01770.28360.13530.141-0.2087-0.5692-0.00820.33450.03250.07140.45420.02020.3054-21.5624-40.172611.6271
65.11480.4186-1.08885.16651.66852.60320.2111-1.1477-0.77120.7916-0.079-0.13470.4374-0.10740.07120.4334-0.0696-0.00180.44660.19760.3663-14.5617-52.215818.3856
71.84430.2146-0.71751.4226-0.50981.42020.0012-0.3658-0.02050.265-0.161-0.12350.01790.15740.12960.3150.005-0.05250.31330.05930.29124.8745-25.71016.8833
82.23870.3449-0.93881.3162-1.25871.2714-0.3011-1.0067-0.28720.48370.2141-0.0558-0.24890.18460.05130.4550.047-0.04730.51140.03490.3394-0.1654-18.106814.2856
98.34680.9732-3.79051.0363-0.02642.27880.3378-0.6730.482-0.004-0.09930.1013-0.47920.2493-0.17830.39720.0333-0.05260.3469-0.05870.3784-6.1107-11.457110.6589
101.8455-0.5534-0.2351.53140.22721.1211-0.0131-0.16730.05180.0552-0.12120.0434-0.10640.03940.13060.30080.0001-0.01030.2890.02950.2784-0.6866-18.6287-2.5805
110.8258-0.97130.86971.5853-1.25811.0204-0.10290.0698-0.1664-0.07870.08330.17030.01630.0336-0.00750.352-0.00550.01520.32280.0280.3395-3.9934-31.166-10.9761
123.2142-0.3334-1.52891.6062-0.48621.62710.0569-0.01660.2042-0.0021-0.04520.0517-0.17190.0105-0.01120.32190.00090.01010.30630.00720.2715-0.3579-20.3913-15.4641
131.66610.23270.04812.5529-1.3193.0138-0.23090.1546-0.09570.024-0.0154-0.43480.03710.23130.23060.30610.00780.06660.31890.04380.38288.3098-26.723-8.6277
145.37272.14240.46636.53810.04452.5451-0.19580.0055-0.5508-0.1354-0.0458-1.0835-0.13520.45250.23470.2999-0.0160.03170.31440.06710.466716.928-21.1085-5.7668
150.8169-0.08020.04281.7360.23381.57270.0303-0.07010.093-0.1384-0.0990.4527-0.0334-0.31840.05210.34280.0119-0.10010.359-0.03990.4483-33.8613-32.4073-13.3268
160.7426-0.3683-0.47363.42550.94892.6057-0.163-0.5365-0.09210.1476-0.14620.8722-0.2057-1.23470.28750.32790.0698-0.01420.5988-0.06280.5246-38.767-35.564-3.2272
171.81770.14850.22651.0181-0.52691.8573-0.0044-0.17080.0834-0.07980.04930.36320.0321-0.1939-0.0490.2991-0.0145-0.03030.3068-0.01820.3406-27.9967-41.2954-5.6499
181.361-0.05960.69812.602-0.55321.4115-0.05670.14840.0042-0.3563-0.03210.03080.11050.06390.08640.40410.01030.0040.2985-0.02730.2797-20.3925-39.8607-20.8206
191.94691.5441-0.38595.7618-0.21924.56530.1887-0.0332-0.1039-0.1679-0.11470.15280.2987-0.2012-0.00031.0188-0.20480.02940.4824-0.37870.9528-30.7272-51.7033-27.631
201.479-0.2022-0.13245.29091.08791.20710.03560.02090.2711-0.1065-0.198-0.1022-0.1623-0.20910.10970.38770.0304-0.10660.3012-0.00750.3263-18.4094-9.9772-13.1549
211.2365-0.2793-0.19594.51741.00871.0448-0.03250.25910.0203-0.6285-0.28670.7011-0.1808-0.20990.24760.41350.045-0.15140.3367-0.02830.3397-26.807-13.8863-15.8413
221.4887-1.03410.09482.40291.71281.94060.45531.03930.0534-0.6974-0.48810.2306-0.5979-0.1447-0.01070.52310.0659-0.08120.48560.00110.3743-13.9404-11.3046-21.9471
232.1129-1.0087-1.02471.53540.81881.31020.14370.06840.2283-0.2274-0.1037-0.1791-0.3680.0317-0.03340.3440.0046-0.050.26880.03730.279-8.2189-10.5929-15.4681
244.90490.597-0.99622.5264-0.0943.875-0.1848-0.1173-0.84930.4067-0.18970.0220.2189-0.03580.2880.32810.0110.00160.3025-0.03810.3996-17.5723-22.3795-4.0803
251.9231-0.4119-0.59071.0245-0.5820.7998-0.08090.22610.0775-0.2931-0.0429-0.1028-0.06220.07510.14440.35240.0269-0.04030.2871-0.01830.2906-12.1142-10.4621-4.4997
262.78341.06131.66290.39460.62880.97830.1807-0.2837-0.05140.13290.0136-0.0403-0.0296-0.3078-0.05790.33710.0257-0.0140.3386-0.09540.4057-21.9561-22.67853.1387
271.9235-0.8137-0.1962.16260.82781.1504-0.0366-0.0401-0.17420.22960.0286-0.1760.1510.0540.05670.37750.03810.03320.3116-0.03630.2922-15.7236-13.09847.806
281.63330.63440.81242.37940.66113.2177-0.166-0.16430.26530.0782-0.13890.4057-0.0187-0.27030.26550.34360.0699-0.0310.3352-0.08170.4141-26.1174-10.23860.8734
293.92690.773-0.64996.6189-0.30031.84910.1096-0.09750.4619-0.3171-0.25840.9582-0.3805-0.25380.12820.3940.0783-0.10620.3184-0.06510.462-27.1491-0.0413-1.8998
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11chain 'B' and (resid 2 through 9 )BA2 - 91 - 8
22chain 'B' and (resid 10 through 43 )BA10 - 439 - 42
33chain 'B' and (resid 44 through 102 )BA44 - 10243 - 101
44chain 'B' and (resid 103 through 112 )BA103 - 112102 - 111
55chain 'B' and (resid 113 through 140 )BA113 - 140112 - 139
66chain 'B' and (resid 141 through 155 )BA141 - 155140 - 154
77chain 'A' and (resid 2 through 33 )A2 - 33
88chain 'A' and (resid 34 through 51 )A34 - 51
99chain 'A' and (resid 52 through 68 )A52 - 68
1010chain 'A' and (resid 69 through 102 )A69 - 102
1111chain 'A' and (resid 103 through 112 )A103 - 112
1212chain 'A' and (resid 113 through 129 )A113 - 129
1313chain 'A' and (resid 130 through 140 )A130 - 140
1414chain 'A' and (resid 141 through 155 )A141 - 155
1515chain 'D' and (resid 2 through 33 )D2 - 33
1616chain 'D' and (resid 34 through 51 )D34 - 51
1717chain 'D' and (resid 52 through 102 )D52 - 102
1818chain 'D' and (resid 103 through 152 )D103 - 152
1919chain 'D' and (resid 153 through 153 )D153
2020chain 'C' and (resid 2 through 15 )C2 - 15
2121chain 'C' and (resid 16 through 33 )C16 - 33
2222chain 'C' and (resid 34 through 51 )C34 - 51
2323chain 'C' and (resid 52 through 75 )C52 - 75
2424chain 'C' and (resid 76 through 82 )C76 - 82
2525chain 'C' and (resid 83 through 102 )C83 - 102
2626chain 'C' and (resid 103 through 112 )C103 - 112
2727chain 'C' and (resid 113 through 129 )C113 - 129
2828chain 'C' and (resid 130 through 140 )C130 - 140
2929chain 'C' and (resid 141 through 155 )C141 - 155

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