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- PDB-7oda: OXA-48-like Beta-lactamase OXA-436 -

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Basic information

Entry
Database: PDB / ID: 7oda
TitleOXA-48-like Beta-lactamase OXA-436
ComponentsBeta-lactamase
KeywordsHYDROLASE / beta-lactamase / antibiotic resistance
Function / homology
Function and homology information


penicillin binding / antibiotic catabolic process / beta-lactamase activity / beta-lactamase / response to antibiotic
Similarity search - Function
Beta-lactamase, class-D active site / Beta-lactamase class-D active site. / Penicillin-binding protein, transpeptidase / Penicillin binding protein transpeptidase domain / Beta-lactamase/transpeptidase-like
Similarity search - Domain/homology
Biological speciesEnterobacter asburiae (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 1.796 Å
AuthorsLund, B.A. / Thomassen, A.M. / Carlsen, T.J.W. / Leiros, H.K.S.
CitationJournal: Acta Crystallogr.,Sect.F / Year: 2021
Title: Biochemical and biophysical characterization of the OXA-48-like carbapenemase OXA-436.
Authors: Lund, B.A. / Thomassen, A.M. / Carlsen, T.J.W. / Leiros, H.K.S.
History
DepositionApr 29, 2021Deposition site: PDBE / Processing site: PDBE
Revision 1.0Sep 8, 2021Provider: repository / Type: Initial release
Revision 1.1Oct 13, 2021Group: Data collection / Database references / Category: citation / citation_author / pdbx_database_proc
Item: _citation.page_first / _citation.page_last ..._citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation_author.identifier_ORCID
Revision 1.2Jan 31, 2024Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Beta-lactamase
B: Beta-lactamase
C: Beta-lactamase
D: Beta-lactamase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)113,26913
Polymers112,7644
Non-polymers5059
Water20,0151111
1
A: Beta-lactamase
B: Beta-lactamase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)56,6667
Polymers56,3822
Non-polymers2845
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2690 Å2
ΔGint2 kcal/mol
Surface area20410 Å2
MethodPISA
2
C: Beta-lactamase
D: Beta-lactamase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)56,6036
Polymers56,3822
Non-polymers2224
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2640 Å2
ΔGint0 kcal/mol
Surface area20600 Å2
MethodPISA
Unit cell
Length a, b, c (Å)69.116, 94.571, 87.762
Angle α, β, γ (deg.)90.000, 109.890, 90.000
Int Tables number4
Space group name H-MP1211

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Components

#1: Protein
Beta-lactamase


Mass: 28190.918 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Enterobacter asburiae (bacteria) / Gene: blaOXA-436 / Plasmid: pDEST17 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: A0A0S2C593, beta-lactamase
#2: Chemical
ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL


Mass: 62.068 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: C2H6O2
#3: Chemical ChemComp-CL / CHLORIDE ION


Mass: 35.453 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Cl
#4: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 1111 / Source method: isolated from a natural source / Formula: H2O
Has ligand of interestN

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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: 2.39 Å3/Da / Density % sol: 48.58 % / Description: plate-like
Crystal growTemperature: 294 K / Method: vapor diffusion, hanging drop / pH: 7.75
Details: 0.1 M HEPES pH 7.75, 0.2 M sodium acetate, 26.5% PEG 3350

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: BESSY / Beamline: 14.2 / Wavelength: 0.9184 Å
DetectorType: DECTRIS PILATUS 2M / Detector: PIXEL / Date: Aug 18, 2017
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9184 Å / Relative weight: 1
ReflectionResolution: 1.796→44.261 Å / Num. obs: 94891 / % possible obs: 95.9 % / Redundancy: 3.4 % / Biso Wilson estimate: 18.11 Å2 / CC1/2: 0.992 / Rrim(I) all: 0.147 / Net I/σ(I): 9.46
Reflection shellResolution: 1.796→1.86 Å / Redundancy: 3.3 % / Mean I/σ(I) obs: 1 / Num. unique obs: 9214 / CC1/2: 0.586 / Rrim(I) all: 1.26 / % possible all: 93.4

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Phasing

PhasingMethod: molecular replacement
Phasing MR
Highest resolutionLowest resolution
Rotation2.89 Å44.26 Å
Translation2.89 Å44.26 Å

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Processing

Software
NameVersionClassification
PHENIX1.8.4_1496refinement
PHASER2.7.16phasing
Aimless0.5.23data scaling
PDB_EXTRACT3.22data extraction
XDSdata reduction
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 5dtk
Resolution: 1.796→44.261 Å / SU ML: 0.27 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 22.43 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2268 4637 4.89 %
Rwork0.1834 90113 -
obs0.1855 94750 95.91 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso max: 88.53 Å2 / Biso mean: 21.73 Å2 / Biso min: 7.93 Å2
Refinement stepCycle: final / Resolution: 1.796→44.261 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms7868 0 71 1111 9050
Biso mean--24.62 31.29 -
Num. residues----956
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.018252
X-RAY DIFFRACTIONf_angle_d1.09911207
X-RAY DIFFRACTIONf_chiral_restr0.051192
X-RAY DIFFRACTIONf_plane_restr0.0051448
X-RAY DIFFRACTIONf_dihedral_angle_d11.9592990
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.7965-1.81690.44471470.41382761X-RAY DIFFRACTION88
1.8169-1.83830.39581590.39732949X-RAY DIFFRACTION96
1.8383-1.86070.42421670.36653016X-RAY DIFFRACTION96
1.8607-1.88430.3771370.34272998X-RAY DIFFRACTION96
1.8843-1.9090.30941650.31222968X-RAY DIFFRACTION96
1.909-1.93520.38331640.31112939X-RAY DIFFRACTION95
1.9352-1.96280.36081560.31552894X-RAY DIFFRACTION92
1.9628-1.99210.26751590.23543022X-RAY DIFFRACTION96
1.9921-2.02330.24981590.20673007X-RAY DIFFRACTION97
2.0233-2.05640.21781600.19123009X-RAY DIFFRACTION97
2.0564-2.09190.2721820.22312941X-RAY DIFFRACTION95
2.0919-2.12990.28751430.24182882X-RAY DIFFRACTION93
2.1299-2.17090.23931720.19122996X-RAY DIFFRACTION97
2.1709-2.21520.23381750.18053035X-RAY DIFFRACTION97
2.2152-2.26340.23351460.18173037X-RAY DIFFRACTION96
2.2634-2.3160.29291130.2112852X-RAY DIFFRACTION90
2.316-2.37390.19621660.16713009X-RAY DIFFRACTION97
2.3739-2.43810.20191570.16183079X-RAY DIFFRACTION98
2.4381-2.50990.19951580.16233020X-RAY DIFFRACTION97
2.5099-2.59090.20631510.15693087X-RAY DIFFRACTION98
2.5909-2.68350.2241370.16163082X-RAY DIFFRACTION98
2.6835-2.79090.20511440.1633012X-RAY DIFFRACTION96
2.7909-2.91790.18321560.16093078X-RAY DIFFRACTION98
2.9179-3.07170.22521670.16733079X-RAY DIFFRACTION98
3.0717-3.26410.19591240.16973101X-RAY DIFFRACTION98
3.2641-3.5160.21181520.1622999X-RAY DIFFRACTION96
3.516-3.86960.17661440.14633052X-RAY DIFFRACTION96
3.8696-4.42910.19021530.13732974X-RAY DIFFRACTION94
4.4291-5.57850.15941120.13153116X-RAY DIFFRACTION97
5.5785-44.2610.19522120.16033119X-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)
10.13540.0170.00230.08880.00860.0106-0.0993-0.1179-0.40570.04990.2419-0.08890.0333-0.07510.00450.2768-0.0337-0.00650.23610.10930.3618-30.847-24.07913.257
20.1281-0.00550.14120.21020.10970.3862-0.03050.0452-0.18330.0125-0.01380.18580.0297-0.2029-0.07630.1023-0.01410.01750.12760.01740.2507-30.255-15.3970.823
30.04410.02940.01560.0617-0.03650.05750.1104-0.02030.22070.03380.07410.0697-0.0282-0.09770.00060.18210.0450.03960.1681-0.00750.2079-22.94910.243-4.017
40.0316-0.0074-0.03840.00670.00840.04570.1113-0.03540.15760.059-0.02790.0647-0.0307-0.04320.00970.17680.02220.02470.1533-0.02420.1535-21.0185.8512.173
50.12910.0238-0.09530.0393-0.03150.17830.04810.130.14810.01360.01790.0499-0.1113-0.20990.03860.12010.0441-0.02590.20480.04770.1756-32.9040.45-11.329
60.1282-0.09050.02680.0715-0.08590.29150.05120.1573-0.0687-0.0798-0.0680.1261-0.0207-0.1178-0.01790.13310.0166-0.02910.1608-0.00920.1711-29.59-8.768-7.756
70.09040.07540.04660.1193-0.04410.1322-0.0354-0.0131-0.01040.0312-0.00250.11540.0732-0.0354-0.00850.10370.0006-0.00120.13920.00650.1553-22.55-10.9484.112
80.04090.0240.02510.0205-0.00610.0714-0.0427-0.247-0.13140.08950.01580.1984-0.0885-0.03260.00010.17520.00350.02620.21790.01680.1553-24.409-15.41510.931
90.1378-0.0009-0.03500.00060.00970.0516-0.20830.10040.1734-0.0393-0.08790.0733-0.03380.2940.3473-0.0262-0.19120.4098-0.13730.276113.2933.90210.124
100.2888-0.1463-0.16750.2656-0.02040.13520.0096-0.06770.043-0.00130.0282-0.26730.04170.0752-0.06650.1124-0.0017-0.0280.0962-0.0290.18129.004-0.809-3.85
110.0760.072-0.01250.06740.00850.10760.1193-0.1142-0.0445-0.15580.0241-0.0260.25980.0330.02140.22870.03-0.01440.11410.0320.151-0.555-24.448-12.45
120.317-0.022-0.07220.09480.04880.03810.1011-0.11540.058-0.0851-0.1081-0.03250.1871-0.00810.00930.1497-0.0006-0.0170.09460.04020.1185-0.169-21.856-5.109
130.063-0.00910.04330.0284-0.00570.04550.0021-0.0155-0.0243-0.04010.0234-0.0409-0.00090.0890.00580.16050.00330.02340.1112-0.0080.12656.937-13.885-19.447
140.2387-0.08790.04330.66290.05480.16290.0224-0.0560.03790.03070.002-0.1556-0.02030.0107-0.00420.11230.0053-0.00970.1004-0.0040.11734.883-5.233-6.196
150.73060.3731-0.03840.73760.01840.47640.0552-0.2443-0.07780.21230.0024-0.1530.05150.0815-0.13030.29110.0328-0.08830.2891-0.0320.1035.077-3.6510.184
160.59540.0080.32910.04410.09040.35360.08670.1168-0.2591-0.1110.0283-0.0263-0.03740.0330.54990.27680.02890.16860.1884-0.08750.41470.212-8.42136.394
170.29340.2506-0.15590.2189-0.11110.2036-0.0719-0.0065-0.13810.03290.0199-0.20010.0170.0819-0.08910.11770.00270.00240.11290.01020.2137-4.4933.14146.596
180.06450.0722-0.02970.10250.02420.13330.05370.04860.0408-0.0510.04660.0843-0.02740.00630.04470.1425-0.01240.01270.11960.04110.1374-13.81424.37738.799
190.16550.0198-0.02240.01780.03770.10530.1178-0.09420.11050.12180.01610.0022-0.13190.03830.03940.1823-0.0405-0.00530.1555-0.00630.1391-6.53422.17653.313
200.32760.1374-0.15750.5797-0.00110.0869-0.00730.0173-0.14160.00840.0001-0.1004-0.00880.01620.00010.1125-0.0104-0.0030.10690.00710.1209-8.467.61346.248
210.0253-0.0238-0.00040.06090.04450.04830.04330.1883-0.1046-0.1454-0.0757-0.0274-0.0502-0.0510.00490.2051-0.0280.03020.2007-0.05580.1796-8.143-1.9632.765
220.03410.0026-0.01070.02280.01580.0359-0.0560.29120.1656-0.06990.021-0.0057-0.0126-0.09990.00010.2671-0.0281-0.02070.47110.03050.1946-42.73813.04519.08
230.1860.02160.09440.08870.03960.1389-0.02670.27210.1222-0.03780.0113-0.0628-0.1322-0.1117-0.00550.1835-0.0011-0.03430.25940.06130.1723-41.02617.34927.031
240.17590.0254-0.05490.1333-0.05440.0322-0.02590.10240.04430.02320.09110.1018-0.0609-0.1449-0.00250.11190.01290.0080.15040.04150.1142-45.3718.08841.416
250.1842-0.17610.02750.1669-0.04390.12130.01610.083-0.12060.0474-0.00480.0674-0.0182-0.07910.00030.1423-0.0087-0.00460.12270.00150.1687-35.195-6.88448.263
260.1085-0.02130.04090.0712-0.00180.10980.0353-0.0888-0.03510.0199-0.0035-0.02530.0989-0.17280.01240.1211-0.0019-0.00130.17560.01880.1244-46.463.47753.214
270.17610.0208-0.06190.00960.0490.32740.0469-0.03110.05450.0607-0.00820.0321-0.0301-0.094200.11320.00150.00150.13550.02820.118-43.07511.30245.341
280.1218-0.0895-0.12050.08320.13230.216-0.10480.17730.0091-0.08930.06850.06090.0465-0.0948-0.01540.1131-0.0222-0.00480.18370.00380.1114-35.7536.97334.091
290.0554-0.05580.02640.0588-0.04270.07870.05910.2894-0.00660.0473-0.0451-0.01240.0783-0.0542-0.01660.1533-0.021-0.00640.21390.02010.1241-40.7238.71229.627
300.0623-0.04440.04210.04980.00160.08170.0210.23960.07150.0708-0.0370.03980.10280.1585-0.02550.1706-0.0220.00280.3383-0.01270.1211-34.9166.71523.904
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1( CHAIN A AND RESID 25:38 )A25 - 38
2X-RAY DIFFRACTION2( CHAIN A AND RESID 39:82 )A39 - 82
3X-RAY DIFFRACTION3( CHAIN A AND RESID 83:102 )A83 - 102
4X-RAY DIFFRACTION4( CHAIN A AND RESID 103:119 )A103 - 119
5X-RAY DIFFRACTION5( CHAIN A AND RESID 120:142 )A120 - 142
6X-RAY DIFFRACTION6( CHAIN A AND RESID 143:194 )A143 - 194
7X-RAY DIFFRACTION7( CHAIN A AND RESID 195:231 )A195 - 231
8X-RAY DIFFRACTION8( CHAIN A AND RESID 232:265 )A232 - 265
9X-RAY DIFFRACTION9( CHAIN B AND RESID 25:38 )B25 - 38
10X-RAY DIFFRACTION10( CHAIN B AND RESID 39:82 )B39 - 82
11X-RAY DIFFRACTION11( CHAIN B AND RESID 83:102 )B83 - 102
12X-RAY DIFFRACTION12( CHAIN B AND RESID 103:119 )B103 - 119
13X-RAY DIFFRACTION13( CHAIN B AND RESID 120:142 )B120 - 142
14X-RAY DIFFRACTION14( CHAIN B AND RESID 143:243 )B143 - 243
15X-RAY DIFFRACTION15( CHAIN B AND RESID 244:265 )B244 - 265
16X-RAY DIFFRACTION16( CHAIN C AND RESID 25:38 )C25 - 38
17X-RAY DIFFRACTION17( CHAIN C AND RESID 39:83 )C39 - 83
18X-RAY DIFFRACTION18( CHAIN C AND RESID 84:119 )C84 - 119
19X-RAY DIFFRACTION19( CHAIN C AND RESID 120:141 )C120 - 141
20X-RAY DIFFRACTION20( CHAIN C AND RESID 142:243 )C142 - 243
21X-RAY DIFFRACTION21( CHAIN C AND RESID 244:265 )C244 - 265
22X-RAY DIFFRACTION22( CHAIN D AND RESID 25:38 )D25 - 38
23X-RAY DIFFRACTION23( CHAIN D AND RESID 39:58 )D39 - 58
24X-RAY DIFFRACTION24( CHAIN D AND RESID 59:83 )D59 - 83
25X-RAY DIFFRACTION25( CHAIN D AND RESID 84:119 )D84 - 119
26X-RAY DIFFRACTION26( CHAIN D AND RESID 120:141 )D120 - 141
27X-RAY DIFFRACTION27( CHAIN D AND RESID 142:194 )D142 - 194
28X-RAY DIFFRACTION28( CHAIN D AND RESID 195:231 )D195 - 231
29X-RAY DIFFRACTION29( CHAIN D AND RESID 232:243 )D232 - 243
30X-RAY DIFFRACTION30( CHAIN D AND RESID 244:265 )D244 - 265

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