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- PDB-3ayn: Crystal structure of squid isorhodopsin -

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Basic information

Entry
Database: PDB / ID: 3ayn
TitleCrystal structure of squid isorhodopsin
ComponentsRhodopsin
KeywordsSIGNALING PROTEIN / transmembrane protein / Photoreceptor / Chromophore / Glycoprotein / Lipoprotein / Gq-type G-protein / Phosphorylation / membrane
Function / homology
Function and homology information


retinal binding / photoreceptor activity / phototransduction / visual perception / cell projection / G protein-coupled receptor activity / membrane / plasma membrane
Similarity search - Function
XYPPX repeat / XYPPX repeat (two copies) / Opsin / Visual pigments (opsins) retinal binding site / Visual pigments (opsins) retinal binding site. / Rhopdopsin 7-helix transmembrane proteins / Rhodopsin 7-helix transmembrane proteins / Serpentine type 7TM GPCR chemoreceptor Srsx / G-protein coupled receptors family 1 signature. / G protein-coupled receptor, rhodopsin-like ...XYPPX repeat / XYPPX repeat (two copies) / Opsin / Visual pigments (opsins) retinal binding site / Visual pigments (opsins) retinal binding site. / Rhopdopsin 7-helix transmembrane proteins / Rhodopsin 7-helix transmembrane proteins / Serpentine type 7TM GPCR chemoreceptor Srsx / G-protein coupled receptors family 1 signature. / G protein-coupled receptor, rhodopsin-like / GPCR, rhodopsin-like, 7TM / G-protein coupled receptors family 1 profile. / 7 transmembrane receptor (rhodopsin family) / Up-down Bundle / Mainly Alpha
Similarity search - Domain/homology
1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE / PALMITIC ACID / RETINAL / Rhodopsin
Similarity search - Component
Biological speciesTodarodes pacificus (Japanese flying squid)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.7 Å
AuthorsMurakami, M. / Kouyama, T.
CitationJournal: J.Mol.Biol. / Year: 2011
Title: Crystallographic Analysis of the Primary Photochemical Reaction of Squid Rhodopsin
Authors: Murakami, M. / Kouyama, T.
History
DepositionMay 9, 2011Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0Aug 17, 2011Provider: repository / Type: Initial release
Revision 1.1Oct 26, 2011Group: Database references
Revision 1.2Oct 11, 2017Group: Refinement description / Category: software / Item: _software.name
Revision 1.3Jul 29, 2020Group: Data collection / Derived calculations / Structure summary
Category: chem_comp / entity ...chem_comp / entity / pdbx_chem_comp_identifier / pdbx_entity_nonpoly / struct_conn / struct_site / struct_site_gen
Item: _chem_comp.mon_nstd_flag / _chem_comp.name ..._chem_comp.mon_nstd_flag / _chem_comp.name / _chem_comp.type / _entity.pdbx_description / _pdbx_entity_nonpoly.name / _struct_conn.pdbx_leaving_atom_flag
Description: Carbohydrate remediation / Provider: repository / Type: Remediation

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: Rhodopsin
B: Rhodopsin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)102,26210
Polymers99,7452
Non-polymers2,5178
Water1,06359
1
A: Rhodopsin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)50,6704
Polymers49,8731
Non-polymers7973
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
B: Rhodopsin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)51,5926
Polymers49,8731
Non-polymers1,7195
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)122.540, 122.540, 158.530
Angle α, β, γ (deg.)90.00, 90.00, 120.00
Int Tables number171
Space group name H-MP62

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Components

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Protein / Sugars , 2 types, 3 molecules AB

#1: Protein Rhodopsin /


Mass: 49872.703 Da / Num. of mol.: 2 / Source method: isolated from a natural source
Source: (natural) Todarodes pacificus (Japanese flying squid)
References: UniProt: P31356
#6: Sugar ChemComp-BOG / octyl beta-D-glucopyranoside / Octyl glucoside


Type: D-saccharide / Mass: 292.369 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Formula: C14H28O6 / Comment: detergent*YM
IdentifierTypeProgram
b-octylglucosideIUPAC CARBOHYDRATE SYMBOLPDB-CARE 1.0

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Non-polymers , 5 types, 66 molecules

#2: Chemical ChemComp-RET / RETINAL / Retinal


Mass: 284.436 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C20H28O
#3: Chemical ChemComp-PLM / PALMITIC ACID / Palmitic acid


Mass: 256.424 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C16H32O2
#4: Chemical ChemComp-SO4 / SULFATE ION / Sulfate


Mass: 96.063 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: SO4
#5: Chemical ChemComp-PC1 / 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE / 3-SN-PHOSPHATIDYLCHOLINE / Phosphatidylcholine


Mass: 790.145 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C44H88NO8P / Comment: phospholipid*YM
#7: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 59 / 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: 3.44 Å3/Da / Density % sol: 64.29 %
Crystal growTemperature: 277 K / Method: vapor diffusion, sitting drop / pH: 6
Details: 3.2M ammonium sulfate, 20mM MES, 50mM EDTA, 10mM beta-mercaptoethanol , pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: SPring-8 / Beamline: BL26B2 / Wavelength: 1 Å
DetectorType: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Jan 21, 2010
RadiationMonochromator: Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 2.7→61.26 Å / Num. obs: 36893 / % possible obs: 99.7 % / Observed criterion σ(F): 3 / Observed criterion σ(I): 0 / Redundancy: 3.7 % / Biso Wilson estimate: 44.9 Å2 / Rmerge(I) obs: 0.086 / Net I/σ(I): 10.9
Reflection shellResolution: 2.7→2.85 Å / Redundancy: 3.7 % / Rmerge(I) obs: 0.527 / Mean I/σ(I) obs: 2.6 / Num. unique all: 5389 / % possible all: 100

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Processing

Software
NameVersionClassification
MAR345data collection
CNS1.2refinement
MOSFLMdata reduction
SCALAdata scaling
CNS1.2phasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.7→15 Å / Rfactor Rfree error: 0.005 / Occupancy max: 1 / Occupancy min: 1 / Data cutoff high absF: 1907373.42 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / Cross valid method: THROUGHOUT / σ(F): 0 / Stereochemistry target values: Engh & Huber / Details: BULK SOLVENT MODEL USED
RfactorNum. reflection% reflectionSelection details
Rfree0.2004 1674 4.5 %RANDOM
Rwork0.1803 31992 --
obs-33666 91.5 %-
Solvent computationSolvent model: FLAT MODEL / Bsol: 74.9602 Å2
Displacement parametersBiso max: 139.5 Å2 / Biso mean: 55.9608 Å2 / Biso min: 20 Å2
Baniso -1Baniso -2Baniso -3
1--0.038 Å2-2.273 Å20 Å2
2---0.038 Å20 Å2
3---0.076 Å2
Refine analyze
FreeObs
Luzzati coordinate error0.3 Å0.27 Å
Luzzati d res low-5 Å
Luzzati sigma a0.33 Å0.28 Å
Refinement stepCycle: LAST / Resolution: 2.7→15 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms5542 0 155 59 5756
Refine LS restraints
Refine-IDTypeDev idealDev ideal target
X-RAY DIFFRACTIONc_mcbond_it1.9261.5
X-RAY DIFFRACTIONc_scbond_it2.7612
X-RAY DIFFRACTIONc_mcangle_it3.032
X-RAY DIFFRACTIONc_scangle_it3.9472.5
LS refinement shellResolution: 2.7→2.87 Å / Rfactor Rfree error: 0.017 / Total num. of bins used: 6
RfactorNum. reflection% reflection
Rfree0.276 273 5 %
Rwork0.248 5194 -
obs--89 %
Xplor file
Refine-IDSerial noParam file
X-RAY DIFFRACTION1protein_rep.param
X-RAY DIFFRACTION2water_rep.param
X-RAY DIFFRACTION3ion.param
X-RAY DIFFRACTION4ret-11cis.param
X-RAY DIFFRACTION5bog.param

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