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- PDB-5fyg: Structure of CYP153A from Marinobacter aquaeolei in complex with ... -

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Basic information

Entry
Database: PDB / ID: 5fyg
TitleStructure of CYP153A from Marinobacter aquaeolei in complex with hydroxydodecanoic acid
ComponentsCYTOCHROME P450
KeywordsOXIDOREDUCTASE / P450 / HYDROXYLATION / BIOCATALYST / HEME
Function / homology
Function and homology information


oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen / monooxygenase activity / iron ion binding / heme binding
Similarity search - Function
Cytochrome P450, B-class / Cytochrome p450 / Cytochrome P450 / Cytochrome P450, conserved site / Cytochrome P450 cysteine heme-iron ligand signature. / Cytochrome P450 / Cytochrome P450 superfamily / Cytochrome P450 / Orthogonal Bundle / Mainly Alpha
Similarity search - Domain/homology
12-HYDROXYDODECANOIC ACID / PROTOPORPHYRIN IX CONTAINING FE / Cytochrome P450
Similarity search - Component
Biological speciesMARINOBACTER HYDROCARBONOCLASTICUS (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.22 Å
AuthorsDanesh-Azari, H.-R. / Spandolf, C. / Hoffman, S.M. / Weissenborn, M. / Hauer, B. / Grogan, G.
CitationJournal: Chemcatchem / Year: 2016
Title: Structure-Guided Redesign of CYP153AM.aqfor the Improved Terminal Hydroxylation of Fatty Acids
Authors: Hoffman, S.M. / Danesh Azari, H.-R. / Spandolf, C. / Weissenborn, M. / Grogan, G. / Hauer, B.
History
DepositionMar 7, 2016Deposition site: PDBE / Processing site: PDBE
Revision 1.0Jan 18, 2017Provider: repository / Type: Initial release
Revision 1.1Jan 10, 2024Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Other / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_database_status / pdbx_initial_refinement_model / struct_site
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_status.status_code_sf / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: CYTOCHROME P450
B: CYTOCHROME P450
hetero molecules


Theoretical massNumber of molelcules
Total (without water)109,7056
Polymers108,0392
Non-polymers1,6664
Water5,152286
1
A: CYTOCHROME P450
hetero molecules


Theoretical massNumber of molelcules
Total (without water)54,8523
Polymers54,0201
Non-polymers8332
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
2
B: CYTOCHROME P450
hetero molecules


Theoretical massNumber of molelcules
Total (without water)54,8523
Polymers54,0201
Non-polymers8332
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
Unit cell
Length a, b, c (Å)59.020, 71.310, 213.820
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number19
Space group name H-MP212121
Noncrystallographic symmetry (NCS)NCS oper: (Code: given
Matrix: (-0.9559, 0.2133, -0.202), (0.2109, 0.01951, -0.9773), (-0.2045, -0.9768, -0.06363)
Vector: 42.84, 99.15, 112.4)

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Components

#1: Protein CYTOCHROME P450


Mass: 54019.652 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) MARINOBACTER HYDROCARBONOCLASTICUS (bacteria)
Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3) / Variant (production host): ROSETTA PLYSS / References: UniProt: A1TY82
#2: Chemical ChemComp-HEM / PROTOPORPHYRIN IX CONTAINING FE / HEME


Mass: 616.487 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C34H32FeN4O4
#3: Chemical ChemComp-12H / 12-HYDROXYDODECANOIC ACID


Mass: 216.317 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C12H24O3
#4: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 286 / 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: 2.07 Å3/Da / Density % sol: 41.3 % / Description: NONE
Crystal growpH: 5.5
Details: 0.1 M BIS-TRIS PROPANE PH 5.5; 25% PEG 3350 (W/V); 30 MG PER ML PROTEIN; SOAK WITH 10 MM HYDROXYDODECANOIC ACID

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Data collection

DiffractionMean temperature: 120 K
Diffraction sourceSource: SYNCHROTRON / Site: Diamond / Beamline: I04 / Wavelength: 0.97949
DetectorType: PILATUS / Detector: PIXEL / Date: Jan 30, 2015
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97949 Å / Relative weight: 1
ReflectionResolution: 2.22→56.89 Å / Num. obs: 47442 / % possible obs: 100 % / Observed criterion σ(I): 2 / Redundancy: 6.6 % / Rmerge(I) obs: 0.14 / Net I/σ(I): 10
Reflection shellResolution: 2.22→2.29 Å / Redundancy: 6.8 % / Rmerge(I) obs: 0.63 / Mean I/σ(I) obs: 2.6 / % possible all: 100

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Processing

Software
NameVersionClassification
REFMAC5.8.0135refinement
XDSdata reduction
SCALAdata scaling
MOLREPphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 3RWL

3rwl


Resolution: 2.22→56.89 Å / Cor.coef. Fo:Fc: 0.95 / Cor.coef. Fo:Fc free: 0.921 / SU B: 6.415 / SU ML: 0.157 / Cross valid method: THROUGHOUT / ESU R: 0.287 / ESU R Free: 0.217 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
RfactorNum. reflection% reflectionSelection details
Rfree0.23937 2239 4.9 %RANDOM
Rwork0.1873 ---
obs0.18977 43348 99.97 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å
Displacement parametersBiso mean: 36.211 Å2
Baniso -1Baniso -2Baniso -3
1--1.03 Å20 Å20 Å2
2--1.55 Å20 Å2
3----0.52 Å2
Refinement stepCycle: LAST / Resolution: 2.22→56.89 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms6612 0 116 286 7014
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0150.0196897
X-RAY DIFFRACTIONr_bond_other_d0.0070.026392
X-RAY DIFFRACTIONr_angle_refined_deg1.81.9749367
X-RAY DIFFRACTIONr_angle_other_deg1.5763.00214644
X-RAY DIFFRACTIONr_dihedral_angle_1_deg6.0855839
X-RAY DIFFRACTIONr_dihedral_angle_2_deg31.97223.463335
X-RAY DIFFRACTIONr_dihedral_angle_3_deg14.96151112
X-RAY DIFFRACTIONr_dihedral_angle_4_deg16.0181565
X-RAY DIFFRACTIONr_chiral_restr0.1130.2987
X-RAY DIFFRACTIONr_gen_planes_refined0.0090.0217894
X-RAY DIFFRACTIONr_gen_planes_other0.0060.021647
X-RAY DIFFRACTIONr_nbd_refined
X-RAY DIFFRACTIONr_nbd_other
X-RAY DIFFRACTIONr_nbtor_refined
X-RAY DIFFRACTIONr_nbtor_other
X-RAY DIFFRACTIONr_xyhbond_nbd_refined
X-RAY DIFFRACTIONr_xyhbond_nbd_other
X-RAY DIFFRACTIONr_metal_ion_refined
X-RAY DIFFRACTIONr_metal_ion_other
X-RAY DIFFRACTIONr_symmetry_vdw_refined
X-RAY DIFFRACTIONr_symmetry_vdw_other
X-RAY DIFFRACTIONr_symmetry_hbond_refined
X-RAY DIFFRACTIONr_symmetry_hbond_other
X-RAY DIFFRACTIONr_symmetry_metal_ion_refined
X-RAY DIFFRACTIONr_symmetry_metal_ion_other
X-RAY DIFFRACTIONr_mcbond_it2.8063.5933362
X-RAY DIFFRACTIONr_mcbond_other2.8043.5933361
X-RAY DIFFRACTIONr_mcangle_it4.0165.3774199
X-RAY DIFFRACTIONr_mcangle_other
X-RAY DIFFRACTIONr_scbond_it3.2963.7743535
X-RAY DIFFRACTIONr_scbond_other
X-RAY DIFFRACTIONr_scangle_it
X-RAY DIFFRACTIONr_scangle_other
X-RAY DIFFRACTIONr_long_range_B_refined
X-RAY DIFFRACTIONr_long_range_B_other
X-RAY DIFFRACTIONr_rigid_bond_restr
X-RAY DIFFRACTIONr_sphericity_free
X-RAY DIFFRACTIONr_sphericity_bonded
LS refinement shellResolution: 2.22→2.278 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.298 155 -
Rwork0.24 3156 -
obs--100 %

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