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- PDB-6vd5: Crystal Structure of Dehaloperoxidase B in Complex with cofactor ... -

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Basic information

Entry
Database: PDB / ID: 6vd5
TitleCrystal Structure of Dehaloperoxidase B in Complex with cofactor Iron(III) Mesoporphyrin IX and Substrate Trichlorophenol
ComponentsDehaloperoxidase B
KeywordsOXIDOREDUCTASE / heme peroxidase / peroxygenase / heme cofactor / oxygen binding
Function / homology
Function and homology information


oxygen carrier activity / oxygen binding / peroxidase activity / heme binding / metal ion binding
Similarity search - Function
Myoglobin-like, M family globin domain / Globin/Protoglobin / Globin / Globin / Globin-like superfamily
Similarity search - Domain/homology
Mesoheme / 2,4,6-trichlorophenol / Dehaloperoxidase B
Similarity search - Component
Biological speciesAmphitrite ornata (invertebrata)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.64 Å
AuthorsGhiladi, R.A. / de Serrano, V.S. / Malewschik, T.
Funding support United States, 1items
OrganizationGrant numberCountry
National Science Foundation (NSF, United States) United States
CitationJournal: To Be Published
Title: Nonnative Heme Incorporation into Multifunctional Globin Increases Peroxygenase Activity an Order and Magnitude Compared to Native Enzyme
Authors: McGuire, A.H. / Petit, A.R. / Kang, J. / Malewschik, T. / de Serrano, V. / Carey, L.M. / Ghiladi, R.A.
History
DepositionDec 23, 2019Deposition site: RCSB / Processing site: RCSB
Revision 1.0Dec 23, 2020Provider: repository / Type: Initial release
Revision 1.1Oct 11, 2023Group: 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: Dehaloperoxidase B
B: Dehaloperoxidase B
hetero molecules


Theoretical massNumber of molelcules
Total (without water)33,09714
Polymers30,8292
Non-polymers2,26812
Water2,990166
1
A: Dehaloperoxidase B
hetero molecules


Theoretical massNumber of molelcules
Total (without water)16,7079
Polymers15,4141
Non-polymers1,2928
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
2
B: Dehaloperoxidase B
hetero molecules


Theoretical massNumber of molelcules
Total (without water)16,3915
Polymers15,4141
Non-polymers9764
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
Unit cell
Length a, b, c (Å)59.260, 67.996, 67.993
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number19
Space group name H-MP212121
Space group name HallP2ac2ab
Symmetry operation#1: x,y,z
#2: x+1/2,-y+1/2,-z
#3: -x,y+1/2,-z+1/2
#4: -x+1/2,-y,z+1/2

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Components

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Protein , 1 types, 2 molecules AB

#1: Protein Dehaloperoxidase B


Mass: 15414.462 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Amphitrite ornata (invertebrata) / Production host: Escherichia coli BL21 (bacteria) / Strain (production host): BL21 / Variant (production host): Gold(DE3)pLysS / References: UniProt: Q9NAV7

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Non-polymers , 5 types, 178 molecules

#2: Chemical ChemComp-MH0 / Mesoheme


Mass: 620.519 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C34H36FeN4O4 / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical
ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL


Mass: 62.068 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C2H6O2
#4: Chemical ChemComp-T6C / 2,4,6-trichlorophenol


Mass: 197.446 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C6H3Cl3O / Feature type: SUBJECT OF INVESTIGATION
#5: Chemical
ChemComp-SO4 / SULFATE ION


Mass: 96.063 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: SO4
#6: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 166 / Source method: isolated from a natural source / Formula: H2O

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Details

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: 2.22 Å3/Da / Density % sol: 44.64 %
Crystal growTemperature: 277 K / Method: vapor diffusion, hanging drop / pH: 6.5 / Details: 0.2 M Ammonium Sulphate MPEG 2000, 29-33%

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 22-BM / Wavelength: 1 Å
DetectorType: RAYONIX MX300-HS / Detector: CCD / Date: Oct 26, 2019
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 1.64→34 Å / Num. obs: 33758 / % possible obs: 98.89 % / Redundancy: 11.6 % / Biso Wilson estimate: 22.06 Å2 / CC1/2: 0.999 / Net I/σ(I): 40
Reflection shellResolution: 1.64→1.69 Å / Num. unique obs: 2243 / CC1/2: 0.999

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Processing

Software
NameVersionClassification
PHENIXdev_3699refinement
HKL-2000data reduction
HKL-2000data scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 3IXF
Resolution: 1.64→34 Å / SU ML: 0.1629 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 19.5503
RfactorNum. reflection% reflection
Rfree0.214 1671 4.95 %
Rwork0.1795 --
obs0.1811 33758 98.89 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Displacement parametersBiso mean: 32.36 Å2
Refinement stepCycle: LAST / Resolution: 1.64→34 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms2067 0 134 166 2367
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00632688
X-RAY DIFFRACTIONf_angle_d0.84753705
X-RAY DIFFRACTIONf_chiral_restr0.0561364
X-RAY DIFFRACTIONf_plane_restr0.004492
X-RAY DIFFRACTIONf_dihedral_angle_d19.0377416
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.64-1.690.26191310.24712544X-RAY DIFFRACTION95.03
1.69-1.750.24281490.22942596X-RAY DIFFRACTION98.21
1.75-1.810.28691290.21232618X-RAY DIFFRACTION98.85
1.81-1.880.26441350.19572646X-RAY DIFFRACTION98.69
1.88-1.970.21231590.18682620X-RAY DIFFRACTION98.93
1.97-2.070.25031450.17232641X-RAY DIFFRACTION98.93
2.07-2.20.20491280.16422689X-RAY DIFFRACTION99.33
2.2-2.370.2071450.17862668X-RAY DIFFRACTION99.54
2.37-2.610.2351660.16162675X-RAY DIFFRACTION99.72
2.61-2.980.18661320.17232724X-RAY DIFFRACTION99.76
2.99-3.760.20711090.17642784X-RAY DIFFRACTION99.93
3.76-340.19761430.17992882X-RAY DIFFRACTION99.7
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)
12.142227315320.9111510891920.4967886714334.28967337541.448381800922.06714736098-0.0302873791904-0.1934568944060.1220094183540.1190647817890.02426492805010.2971571337780.0439706290824-0.132291348090.02022062256520.12963877947-0.00647070359830.01301733768750.1794564852910.01621798128530.159176632059-15.2046798412-7.0957589444418.5265650296
23.58896733562-3.425896941-1.595980356033.329696350821.835966541952.28627586403-0.00585695843470.8368867725260.738012427863-0.2414847567310.280075284749-1.11820433774-0.4419413734680.442843647505-0.202203388140.243598481882-0.05560213993740.01098856836570.396969821752-0.04826750986620.4266893648321.511431671340.99553542243422.1319042531
36.269634698565.70768649814-3.540139282865.82437602922-3.767985908132.471563010170.2926301891470.6914240475570.629801960142-1.470833230070.144543318398-1.58045100775-1.06913774071-0.106004648487-0.3308829717840.683216457762-0.08561626116780.1107720062270.4986019381210.1217081793430.514777542184-2.8445226777610.09301296418.9402918924
43.4500999310.1604571967783.000381301362.458570462651.808569938788.90718302209-0.373851244541-0.2694524454930.395088592373-0.09139661717310.1197557863960.0367772344014-1.00744793526-0.5401913256940.2484434732220.2196380771260.0581036643965-0.005342837207270.217979832527-0.01959384346580.208923808014-12.14770856256.0802527710422.9035180551
52.91452583108-2.1907657506-0.6229017713991.693446404040.9182755106053.468539825490.2845667723790.1262061953790.182733009167-0.587098106836-0.0516578693655-0.259130435966-0.463145659277-0.220889795414-0.2141056762250.268417566997-0.03255565122060.03489330008250.1854154550730.02189199093110.16103669767-12.4088366539-8.868788511064.35130039132
64.089063677531.63486687272-2.435925734575.41343432007-0.9677369382841.451332847020.367937103996-0.2221056767810.6575191845420.768177764410.1440839795840.897653764305-0.596862479492-0.265236350628-0.4204025222420.688613519822-0.1221867526370.4436935838470.2178879969220.1117848736890.826079820172-6.838805082773.518204621911.06887654596
74.974827123765.31927858776-4.831313116515.74163041962-5.319461027235.15280856039-0.3372016176220.5913579959920.42959656707-1.08209342370.643486060282-0.515844765623-0.5173489009770.502180527424-0.2662190078530.454491990925-0.1287406309020.06011212128260.400591967363-0.09055976864730.3023209227460.119716011045-3.548521435911.7728044366
87.003546929882.41837579894-1.299799394477.61252191808-3.238264797028.035434024390.00329728810192-0.468621698055-0.2870046771240.4216950152890.118347717766-0.358629451726-0.196599444472-0.0755241718531-0.1135175919510.1858684730960.0241695116835-0.03965473498050.218386331391-0.01395730057470.16460092619-6.59392894861-12.331667248221.5596716033
97.651214044421.96496199997-4.577186016555.12717870303-2.873348654498.53109647839-0.00503534353624-0.406924329472-0.492489605068-0.0953373098209-0.0234733622019-0.2517882736720.1442296073930.3584968426990.009663119939510.146063541734-0.0341811369661-0.02368475738190.219294923397-0.01378585195550.165511369871-7.82475566472-16.074710525814.4718444471
104.292040820030.150816185069-1.225083398856.48666400158-1.79308218826.568406456920.54056050234-0.5221008874990.4717096443490.419440932928-0.481101988378-0.040062841452-1.393454411331.52985244982-0.02804828530550.560999002096-0.1488210456870.1465901720220.516727334333-0.01732535324650.2875473183120.521129516683-5.446163193841.92518595291
112.22821681509-1.25541219871-1.020877980832.89737239481.563798725534.18243050259-0.0748369786069-0.1517280751290.105476532620.0007026020276310.00605954855696-0.0238872440313-0.06857508734070.1768143193010.06873232985780.127609829032-0.02035161031460.004204264859840.1357078923880.01574038086420.169466518302-31.64092451422.117671441510.639356831
125.321587245540.8739989704043.831602789556.525798288793.23333944624.446763811020.272389904093-0.12900720777-0.9322338532080.8244040588060.01529111090950.3642556909950.726406466515-1.70057399388-0.2442896466950.286913349112-0.06630441057350.01333446746060.4411845131180.04094620481550.358182072947-41.6222212743.8606091975225.2784433249
139.36266134727-4.727375802972.702572125058.55657663167-1.148010317481.10518235713-0.12398628876-0.4927741313440.04621964488390.9422058249890.211714911037-0.7554714264140.1495930588470.0774098197735-0.0932741059630.2404529920060.0142652832466-0.09807973627840.205085112342-0.05716686555790.279592609815-33.046486628211.699735746624.0684362603
148.238886141470.05063719813751.743859041364.452174539633.980421083274.30216635433-0.219710544588-0.3540691190280.02657766705320.4950805633950.187903287298-0.4458865411390.2226122298960.2674590987840.04750707154630.2152902522220.0202777577129-0.01815736341280.1979826956980.005753791200640.209128414994-29.3924795628-0.74541408646820.3277517301
152.512342921071.148917727122.495234536063.408945873283.09624063255.156557911690.194283409969-0.000947138537054-0.02995509716170.0870531557726-0.138936279451-0.236807753230.466557365045-0.0241663167413-0.03948859440330.230416760566-0.006170358590380.04049432734330.1288265786230.01850662830380.196194436683-31.3463662244-11.26591735696.31168493844
165.27863583128-0.414167832154-3.780486182991.792631471920.01669491554862.747786806550.982277426507-1.367461484540.5378000311951.90438440903-0.622544321690.130145236480.03865643861280.445784653332-0.2795463327570.803840472177-0.3182038575820.007765962561140.4549609693740.02875457762190.316434583684-36.7225441607-17.321054752716.081416323
173.20493515875.451633175664.190150780459.277984323267.129977392745.478772477680.252288865304-1.69031434444-1.059973449641.48663828659-0.3887485909240.1838344652711.07486071409-0.814796847737-0.02686931002160.665681068442-0.07973335493020.243434017670.564149649118-0.00622950216450.532880609414-45.5782625183-8.479411317216.7685073706
189.233057361275.23408721895-4.806862036173.09778003609-2.64537991043.26584235355-0.08049760833810.1140381926640.1363000433030.292954310135-0.2074968334950.2198110287480.045518692592-0.3613983687620.2313235663980.2288251292030.01680301354130.01273601545570.182094221248-0.04721986046570.240052472967-39.99526354291.54459823147.44145937393
197.901045483433.58967357795-2.128455252542.68337411568-2.644614758066.51892616029-0.0784625461750.5657232062080.312052166588-0.142584998737-0.01245100467910.3268043513480.0737389265135-0.2079715962550.1048761080770.1748928044990.01587887268730.03778097519720.184800482508-0.02256434143420.231791395754-36.9448432491-2.998560217680.664115261738
205.561496707881.038667717660.1322287425994.30773188421-3.59730758255.818136921740.553859849427-0.5400594284140.5547075684791.299024914640.03519394381761.7055132173-0.32168806031-0.19662480483-0.4712062895710.544532047971-0.1856901184570.136265583280.302526433248-0.008320034287530.461120886561-44.9530764631-15.185974327811.5397314505
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1(chain A and resid 1:26)
2X-RAY DIFFRACTION2(chain A and resid 27:33)
3X-RAY DIFFRACTION3(chain A and resid 34:37)
4X-RAY DIFFRACTION4(chain A and resid 38:60)
5X-RAY DIFFRACTION5(chain A and resid 61:83)
6X-RAY DIFFRACTION6(chain A and resid 84:90)
7X-RAY DIFFRACTION7(chain A and resid 91:99)
8X-RAY DIFFRACTION8(chain A and resid 100:111)
9X-RAY DIFFRACTION9(chain A and resid 112:128)
10X-RAY DIFFRACTION10(chain A and resid 129:137)
11X-RAY DIFFRACTION11(chain B and resid 1:30)
12X-RAY DIFFRACTION12(chain B and resid 31:39)
13X-RAY DIFFRACTION13(chain B and resid 40:50)
14X-RAY DIFFRACTION14(chain B and resid 51:60)
15X-RAY DIFFRACTION15(chain B and resid 61:77)
16X-RAY DIFFRACTION16(chain B and resid 78:86)
17X-RAY DIFFRACTION17(chain B and resid 87:94)
18X-RAY DIFFRACTION18(chain B and resid 95:111)
19X-RAY DIFFRACTION19(chain B and resid 112:128)
20X-RAY DIFFRACTION20(chain B and resid 129:137)

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