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- PDB-8s2r: BzdNO in partially coenzyme A - free state -

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Basic information

Entry
Database: PDB / ID: 8s2r
TitleBzdNO in partially coenzyme A - free state
Components
  • BzdN
  • BzdO
KeywordsOXIDOREDUCTASE / Benzoyl-CoA reductase / reductive dearomatization / iron-sulfur clusters
Function / homology
Function and homology information


iron-sulfur cluster binding / metal ion binding
Similarity search - Function
Benzoyl-CoA reductase, bzd-type, N subunit / Benzoyl-CoA reductase, bzd-type, O subunit / FldB/FldC dehydratase alpha/beta subunit / 2-hydroxyglutaryl-CoA dehydratase, D-component
Similarity search - Domain/homology
Double cubane cluster / benzoyl coenzyme A / IRON/SULFUR CLUSTER / BzdO / BzdN
Similarity search - Component
Biological speciesAzoarcus sp. CIB (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.6 Å
AuthorsErmler, U. / Boll, M. / Fuchs, J. / Demmer, U.
Funding support1items
OrganizationGrant numberCountry
Not funded
CitationJournal: To Be Published
Title: X-ray structure of the BzdNO-benzoyl-CoA complex
Authors: Ermler, U. / Boll, M. / Fuchs, J. / Demmer, U.
History
DepositionFeb 19, 2024Deposition site: PDBE / Processing site: PDBE
Revision 1.0Mar 5, 2025Provider: repository / Type: Initial release

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: BzdO
B: BzdN
C: BzdO
D: BzdN
hetero molecules


Theoretical massNumber of molelcules
Total (without water)193,94715
Polymers189,5094
Non-polymers4,43811
Water14,286793
1
A: BzdO
B: BzdN
hetero molecules


Theoretical massNumber of molelcules
Total (without water)96,9277
Polymers94,7552
Non-polymers2,1735
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4910 Å2
ΔGint-38 kcal/mol
Surface area28680 Å2
2
C: BzdO
D: BzdN
hetero molecules


Theoretical massNumber of molelcules
Total (without water)97,0198
Polymers94,7552
Non-polymers2,2656
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4790 Å2
ΔGint-38 kcal/mol
Surface area27760 Å2
Unit cell
Length a, b, c (Å)208.170, 102.710, 86.900
Angle α, β, γ (deg.)90.00, 102.48, 90.00
Int Tables number5
Space group name H-MC121
Components on special symmetry positions
IDModelComponents
11A-810-

HOH

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Components

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Protein , 2 types, 4 molecules ACBD

#1: Protein BzdO


Mass: 51272.199 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Azoarcus sp. CIB (bacteria) / Gene: bzdO / Production host: Escherichia coli K-12 (bacteria) / References: UniProt: Q68VL9
#2: Protein BzdN


Mass: 43482.336 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Azoarcus sp. CIB (bacteria) / Gene: bzdN / Production host: Escherichia coli K-12 (bacteria) / References: UniProt: Q68VM0

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Non-polymers , 6 types, 804 molecules

#3: Chemical ChemComp-BYC / benzoyl coenzyme A


Mass: 871.640 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C28H40N7O17P3S
#4: Chemical ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL


Mass: 92.094 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C3H8O3
#5: Chemical ChemComp-SF4 / IRON/SULFUR CLUSTER


Mass: 351.640 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Formula: Fe4S4 / Feature type: SUBJECT OF INVESTIGATION
#6: Chemical ChemComp-BJ8 / Double cubane cluster


Mass: 735.345 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Fe8S9
#7: Chemical ChemComp-TRS / 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL / TRIS BUFFER


Mass: 122.143 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C4H12NO3 / Comment: pH buffer*YM
#8: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 793 / Source method: isolated from a natural source / Formula: H2O / Feature type: SUBJECT OF INVESTIGATION

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Details

Has ligand of interestY
Has protein modificationN

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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: 48.6 %
Crystal growTemperature: 293 K / Method: vapor diffusion / pH: 7.5
Details: PEG 3350, bis-tris propane pH 7.5, sodium formate or sodium acetate

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: SLS / Beamline: X10SA / Wavelength: 1 Å
DetectorType: DECTRIS EIGER2 X 16M / Detector: PIXEL / Date: Apr 6, 2023
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 1.6→50 Å / Num. obs: 201996 / % possible obs: 86.1 % / Redundancy: 3.4 % / CC1/2: 0.996 / Rmerge(I) obs: 0.064 / Rrim(I) all: 0.075 / Net I/σ(I): 10.48
Reflection shell
Resolution (Å)Rmerge(I) obsNum. unique obsCC1/2Rrim(I) allDiffraction-ID
1.6-1.70.477163090.7350.6121
1.7-1.90.29457410.9210.351
1.9-2.30.133608430.9840.1561
2.3-2.90.072395130.9920.0841
2.9-3.80.053218640.9940.0621
3.8-4.60.04976800.9940.0571
4.6-5.70.04947280.9930.0571
5.7-80.05233670.9920.0621
8-120.04813650.9960.0561
12-500.0485860.9970.0571

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Processing

Software
NameVersionClassification
PHENIX(1.20.1_4487: ???)refinement
XSCALEdata scaling
XDSdata reduction
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.6→48.45 Å / SU ML: 0.17 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 25.03 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2111 10116 5.01 %
Rwork0.1832 --
obs0.1846 201898 86.09 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 1.6→48.45 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms13031 0 198 791 14020
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.016
X-RAY DIFFRACTIONf_angle_d1.959
X-RAY DIFFRACTIONf_dihedral_angle_d6.6261868
X-RAY DIFFRACTIONf_chiral_restr0.0831908
X-RAY DIFFRACTIONf_plane_restr0.0132410
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.6-1.620.7775500.66121181X-RAY DIFFRACTION16
1.62-1.640.46981410.43932646X-RAY DIFFRACTION36
1.64-1.660.3561840.33513523X-RAY DIFFRACTION47
1.66-1.680.35361870.30073973X-RAY DIFFRACTION53
1.68-1.70.30432350.27284285X-RAY DIFFRACTION58
1.7-1.720.29372490.25194619X-RAY DIFFRACTION63
1.72-1.750.27362590.23685088X-RAY DIFFRACTION68
1.75-1.770.31023010.22565547X-RAY DIFFRACTION75
1.77-1.80.2443130.21716037X-RAY DIFFRACTION82
1.8-1.830.24633480.20396657X-RAY DIFFRACTION90
1.83-1.860.22313840.18957373X-RAY DIFFRACTION99
1.86-1.90.23384000.20147431X-RAY DIFFRACTION100
1.9-1.930.20934150.19597376X-RAY DIFFRACTION100
1.93-1.970.23613900.19097395X-RAY DIFFRACTION100
1.97-2.020.22834120.18427361X-RAY DIFFRACTION100
2.02-2.060.2123940.17767357X-RAY DIFFRACTION100
2.06-2.110.21923880.17417373X-RAY DIFFRACTION100
2.11-2.170.20544060.16827414X-RAY DIFFRACTION100
2.17-2.240.20794160.16947359X-RAY DIFFRACTION100
2.24-2.310.19663630.16757395X-RAY DIFFRACTION99
2.31-2.390.20434020.17727388X-RAY DIFFRACTION100
2.39-2.490.22243740.18567413X-RAY DIFFRACTION100
2.49-2.60.22093980.17557380X-RAY DIFFRACTION100
2.6-2.740.21753990.17997419X-RAY DIFFRACTION100
2.74-2.910.22454080.19237446X-RAY DIFFRACTION100
2.91-3.130.2653530.20127423X-RAY DIFFRACTION100
3.13-3.450.20993660.19387452X-RAY DIFFRACTION99
3.45-3.950.18033900.16967439X-RAY DIFFRACTION100
3.95-4.970.17533930.15297470X-RAY DIFFRACTION100
4.97-48.450.18543980.18147562X-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)
11.4054-1.21461.15483.3898-2.04673.80550.05930.2715-0.1935-0.60730.12020.13640.4252-0.2128-0.12140.2649-0.05550.02410.2656-0.03630.194832.0108-4.0374-7.4706
22.3075-0.8729-0.11882.47390.41870.555-0.01520.0365-0.198-0.18010.0197-0.1261-0.05650.0922-0.03390.18970.00160.02370.2087-0.01270.213343.2278-7.974211.2912
30.50420.55720.05511.62760.22260.58660.02060.0217-0.07310.0033-0.0086-0.02770.05070.00380.00130.18160.0092-0.0120.1856-0.00420.207128.6063-10.82715.8565
41.2875-1.3195-0.66381.97150.92781.191-0.0447-0.11290.08350.04850.0552-0.24280.01030.2078-0.03150.1689-0.00810.00310.24540.00410.221244.62151.758323.3156
52.9264-1.08392.14160.8642-0.72142.0271-0.06850.14330.0463-0.02690.0322-0.0903-0.08530.12870.08860.2291-0.01710.03070.2110.00710.209439.87458.09064.3625
61.4749-0.95291.70771.4326-1.61252.2903-0.0134-0.1127-0.1338-0.12980.15920.1124-0.0443-0.2228-0.11230.2820.01090.03890.26360.00740.241128.21032.7101-2.0339
71.3731-0.57610.30560.64480.05080.58510.03960.20880.0678-0.1536-0.0726-0.0368-0.08060.06010.04660.3378-0.02320.02350.26430.00320.195727.80586.6333-6.7881
80.9045-0.69020.45350.7248-0.2871.6950.00090.12780.0052-0.0861-0.0518-0.065-0.0349-0.0510.06090.2004-0.00260.03150.17490.00470.176230.2799.37245.2408
90.54440.03250.23260.50610.03450.8256-0.03770.00690.0846-0.045-0.01080.0750.0156-0.04780.0440.20650.01-0.00730.221-0.01540.237316.27659.664710.4581
102.0124-0.72740.63451.7626-1.08811.48630.01280.1193-0.0038-0.10950.09430.21260.0533-0.1089-0.11290.1719-0.0148-0.02620.24-0.03760.21975.39123.5823-0.2184
111.1534-0.93670.5162.9703-1.37692.2868-0.0679-0.1569-0.00130.26660.26330.59760.0154-0.5336-0.18480.22830.02950.03970.4069-0.02340.2572.59918.362949.1997
121.30270.59470.51160.8692-0.04311.1469-0.0618-0.01950.1242-0.0394-0.05410.2377-0.0312-0.16820.09250.25040.0230.01880.2462-0.01940.243711.87189.816337.9305
130.5969-0.2280.11450.5138-0.0120.715-0.02210.0067-0.0222-0.0086-0.00940.1214-0.0209-0.14990.0260.21430.020.00780.2265-0.01210.229413.47728.355528.4851
141.7171-0.43810.43241.7403-0.43731.13260.0003-0.01360.24210.2156-0.0572-0.1098-0.2919-00.00620.2539-0.0063-0.01290.2043-0.00770.204727.671318.771438.5
151.09490.1609-0.26371.6574-0.35881.2094-0.0233-0.1077-0.03410.2420.02640.10340.1159-0.14390.01350.2852-0.00520.03530.2763-0.02210.169916.11190.430351.7472
160.7003-0.3012-0.10931.58431.23241.8753-0.0564-0.2347-0.05180.24470.01840.0880.0104-0.27050.0190.29940.00560.04980.33020.01440.206610.2148-4.762753.3181
170.53680.25050.36241.22740.66520.77230.0133-0.0446-0.11170.1225-0.00570.09240.1572-0.07570.00050.268-0.0030.0120.21550.01610.208520.5013-8.409339.3632
183.26520.7963-0.34051.2870.13872.51640.08990.0418-0.0164-0.077-0.00810.45850.5501-0.4661-0.11350.3364-0.0850.01920.31140.01090.37936.1528-20.073436.1382
193.122.4932-1.95323.3614-1.6591.84240.0872-0.15550.27170.59670.09670.3004-0.1904-0.2649-0.17130.37510.03170.0420.3351-0.0140.227621.7399-46.532740.5766
200.5515-0.2905-0.11411.1409-0.13770.6961-0.0164-0.04650.06290.05230.0158-0.0165-0.0291-0.0450.01530.20210.0006-0.01040.1804-0.00530.212530.2882-40.321720.1928
210.84080.81890.37911.81620.96011.47610.0039-0.0332-0.04070.0306-0.0393-0.0824-0.04110.1021-0.03330.21520.0247-0.00630.24190.0040.221245.7466-52.518618.1835
221.92020.5145-0.87821.1039-0.19710.9828-0.1105-0.06220.04840.20550.08150.14470.1184-0.13190.01520.35010.00410.01960.21010.010.180726.9134-56.4733.6563
231.76040.4496-0.09150.62210.37160.7289-0.0319-0.2401-0.07330.1572-0.02290.08850.0615-0.10220.04690.44930.01780.07520.27360.01720.230617.6661-57.40838.2009
241.37380.2962-0.12812.21430.08761.6854-0.0072-0.00870.22370.2422-0.05680.4424-0.1735-0.43790.04030.30790.03860.06180.2833-0.00920.307112.4026-54.225829.6725
251.75091.3157-1.13411.4365-0.54370.9352-0.0008-0.1808-0.43240.1862-0.0775-0.24010.12590.10330.05620.30320.03-0.00660.23280.02990.289337.0682-65.712327.2204
261.04720.205-0.35230.6289-0.10920.9646-0.02880.0976-0.06140.05760.01880.10730.0681-0.20070.02480.2504-0.02910.01070.259-0.01150.260214.9466-60.245217.8089
271.61220.70470.12833.5632-0.45110.45680.0252-0.17550.23610.37790.00210.989-0.1144-0.5208-0.08020.3357-0.03420.08970.4974-0.05440.52291.7781-50.366422.3169
282.04391.0198-1.11114.2627-1.09332.0813-0.09980.45790.0152-0.82940.25670.47680.211-0.7007-0.15250.3374-0.0318-0.07150.5247-0.03660.260619.099-58.7215-23.3542
290.4103-0.1021-0.17880.69370.01940.84620.01240.125-0.0633-0.084-0.02930.09240.0235-0.17130.01340.2261-0.0138-0.010.2389-0.01840.21225.8342-58.7752-7.0822
301.0911-0.364-0.41731.40030.80591.81750.06880.39020.0546-0.2095-0.11160.0364-0.2138-0.33580.0320.38850.0263-0.00430.36710.0360.231727.2696-45.0117-23.5227
310.5269-0.3128-0.46850.98760.21080.87190.07620.13360.0871-0.1696-0.02480.0241-0.1616-0.1385-0.04490.27870.009-0.00170.24660.01780.232431.3316-43.9959-8.3114
322.8438-0.81660.83191.6885-0.77842.70930.14180.14370.2576-0.09190.05550.378-0.4182-0.3804-0.15520.38680.08780.00720.28930.01780.334220.8133-31.8411-5.9791
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 5 through 31 )
2X-RAY DIFFRACTION2chain 'A' and (resid 32 through 58 )
3X-RAY DIFFRACTION3chain 'A' and (resid 59 through 160 )
4X-RAY DIFFRACTION4chain 'A' and (resid 161 through 187 )
5X-RAY DIFFRACTION5chain 'A' and (resid 188 through 213 )
6X-RAY DIFFRACTION6chain 'A' and (resid 214 through 237 )
7X-RAY DIFFRACTION7chain 'A' and (resid 238 through 276 )
8X-RAY DIFFRACTION8chain 'A' and (resid 277 through 343 )
9X-RAY DIFFRACTION9chain 'A' and (resid 344 through 397 )
10X-RAY DIFFRACTION10chain 'A' and (resid 398 through 442 )
11X-RAY DIFFRACTION11chain 'B' and (resid 2 through 27 )
12X-RAY DIFFRACTION12chain 'B' and (resid 28 through 63 )
13X-RAY DIFFRACTION13chain 'B' and (resid 64 through 133 )
14X-RAY DIFFRACTION14chain 'B' and (resid 134 through 158 )
15X-RAY DIFFRACTION15chain 'B' and (resid 159 through 206 )
16X-RAY DIFFRACTION16chain 'B' and (resid 207 through 243 )
17X-RAY DIFFRACTION17chain 'B' and (resid 244 through 344 )
18X-RAY DIFFRACTION18chain 'B' and (resid 345 through 376 )
19X-RAY DIFFRACTION19chain 'C' and (resid 6 through 31 )
20X-RAY DIFFRACTION20chain 'C' and (resid 32 through 160 )
21X-RAY DIFFRACTION21chain 'C' and (resid 161 through 187 )
22X-RAY DIFFRACTION22chain 'C' and (resid 188 through 237 )
23X-RAY DIFFRACTION23chain 'C' and (resid 238 through 276 )
24X-RAY DIFFRACTION24chain 'C' and (resid 277 through 308 )
25X-RAY DIFFRACTION25chain 'C' and (resid 309 through 343 )
26X-RAY DIFFRACTION26chain 'C' and (resid 344 through 396 )
27X-RAY DIFFRACTION27chain 'C' and (resid 397 through 434 )
28X-RAY DIFFRACTION28chain 'D' and (resid 2 through 27 )
29X-RAY DIFFRACTION29chain 'D' and (resid 28 through 206 )
30X-RAY DIFFRACTION30chain 'D' and (resid 207 through 243 )
31X-RAY DIFFRACTION31chain 'D' and (resid 244 through 327 )
32X-RAY DIFFRACTION32chain 'D' and (resid 328 through 376 )

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