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- PDB-1ucq: Crystal structure of the L intermediate of bacteriorhodopsin -

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Basic information

Entry
Database: PDB / ID: 1ucq
TitleCrystal structure of the L intermediate of bacteriorhodopsin
Componentsbacteriorhodopsin
KeywordsPROTON TRANSPORT / proton pump / retinal protein / membrane protein / protein-lipid complex / reaction intermediate
Function / homology
Function and homology information


light-driven active monoatomic ion transmembrane transporter activity / monoatomic ion channel activity / photoreceptor activity / phototransduction / proton transmembrane transport / plasma membrane
Similarity search - Function
Bacterial rhodopsins retinal binding site. / Bacterial rhodopsins signature 1. / Rhodopsin, retinal binding site / Bacteriorhodopsin-like protein / Archaeal/bacterial/fungal rhodopsins / Bacteriorhodopsin-like protein / Rhopdopsin 7-helix transmembrane proteins / Rhodopsin 7-helix transmembrane proteins / Up-down Bundle / Mainly Alpha
Similarity search - Domain/homology
2,3-DI-PHYTANYL-GLYCEROL / Chem-L3P / RETINAL / Bacteriorhodopsin
Similarity search - Component
Biological speciesHalobacterium salinarum (Halophile)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.4 Å
AuthorsKouyama, T. / Nishikawa, T. / Tokuhisa, T. / Okumura, H.
CitationJournal: J.Mol.Biol. / Year: 2004
Title: Crystal Structure of the L Intermediate of Bacteriorhodopsin: Evidence for Vertical Translocation of a Water Molecule during the Proton Pumping Cycle.
Authors: Kouyama, T. / Nishikawa, T. / Tokuhisa, T. / Okumura, H.
History
DepositionApr 17, 2003Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0Dec 30, 2003Provider: repository / Type: Initial release
Revision 1.1Apr 27, 2008Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Derived calculations / Version format compliance
Revision 2.0Jul 29, 2020Group: Advisory / Atomic model ...Advisory / Atomic model / Data collection / Derived calculations / Structure summary
Category: atom_site / chem_comp ...atom_site / chem_comp / database_PDB_caveat / entity / pdbx_branch_scheme / pdbx_chem_comp_identifier / pdbx_entity_branch / pdbx_entity_branch_descriptor / pdbx_entity_branch_link / pdbx_entity_branch_list / pdbx_entity_nonpoly / pdbx_nonpoly_scheme / pdbx_struct_assembly_gen / pdbx_unobs_or_zero_occ_atoms / pdbx_validate_chiral / struct_asym / struct_conn / struct_site / struct_site_gen
Item: _atom_site.auth_asym_id / _atom_site.auth_seq_id ..._atom_site.auth_asym_id / _atom_site.auth_seq_id / _atom_site.label_asym_id / _atom_site.label_entity_id / _chem_comp.name / _chem_comp.type / _pdbx_struct_assembly_gen.asym_id_list / _pdbx_unobs_or_zero_occ_atoms.label_asym_id / _pdbx_validate_chiral.auth_asym_id / _pdbx_validate_chiral.auth_seq_id / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id
Description: Carbohydrate remediation / Provider: repository / Type: Remediation
Revision 2.1Oct 25, 2023Group: Data collection / Database references ...Data collection / Database references / Refinement description / Structure summary
Category: chem_comp / chem_comp_atom ...chem_comp / chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model
Item: _chem_comp.pdbx_synonyms / _database_2.pdbx_DOI / _database_2.pdbx_database_accession
Revision 2.2Oct 30, 2024Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: bacteriorhodopsin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)31,9128
Polymers26,9301
Non-polymers4,9837
Water73941
1
A: bacteriorhodopsin
hetero molecules

A: bacteriorhodopsin
hetero molecules

A: bacteriorhodopsin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)95,73724
Polymers80,7893
Non-polymers14,94821
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation2_655-y+1,x-y,z1
crystal symmetry operation3_665-x+y+1,-x+1,z1
Buried area27420 Å2
ΔGint-171 kcal/mol
Surface area25410 Å2
MethodPISA, PQS
Unit cell
Length a, b, c (Å)102.300, 102.300, 112.300
Angle α, β, γ (deg.)90.00, 90.00, 120.00
Int Tables number177
Space group name H-MP622
DetailsThe biological assembly is a trimer generated from the monomer in the asymmetric unit by the operations: -y, x-y, z and -x+y, -x, z.

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Components

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Protein / Sugars , 2 types, 2 molecules A

#1: Protein bacteriorhodopsin


Mass: 26929.500 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Source: (natural) Halobacterium salinarum (Halophile) / Strain: jw3 / References: UniProt: P02945
#2: Polysaccharide beta-D-galactopyranose-(1-6)-alpha-D-mannopyranose-(1-2)-alpha-D-glucopyranose


Type: oligosaccharide / Mass: 504.438 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DGalpb1-6DManpa1-2DGlcpa1-ROHGlycam Condensed SequenceGMML 1.0
WURCS=2.0/3,3,2/[a2122h-1a_1-5][a1122h-1a_1-5][a2112h-1b_1-5]/1-2-3/a2-b1_b6-c1WURCSPDB2Glycan 1.1.0
[][D-1-deoxy-Glcp]{[(2+1)][a-D-Manp]{[(6+1)][b-D-Galp]{}}}LINUCSPDB-CARE

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Non-polymers , 4 types, 47 molecules

#3: Chemical ChemComp-RET / RETINAL


Mass: 284.436 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C20H28O
#4: Chemical
ChemComp-L3P / 2,3-DI-O-PHYTANLY-3-SN-GLYCERO-1-PHOSPHORYL-3'-SN-GLYCEROL-1'-PHOSPHATE


Mass: 885.179 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C46H94O11P2
#5: Chemical ChemComp-L2P / 2,3-DI-PHYTANYL-GLYCEROL / 1,2-DI-1-(3,7,11,15-TETRAMETHYL-HEXADECANE)-SN-GLYCEROL


Mass: 653.157 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C43H88O3
#6: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 41 / Source method: isolated from a natural source / Formula: H2O

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Details

Has protein modificationY

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 4

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Sample preparation

CrystalDensity Matthews: 2.89 Å3/Da / Density % sol: 57.13 %
Crystal growTemperature: 278 K / Method: vapor diffusion, sitting drop / pH: 5.2
Details: ammonium sulfate, pH 5.2, VAPOR DIFFUSION, SITTING DROP, temperature 278.0K
Crystal grow
*PLUS
Temperature: 5 ℃ / Method: vapor diffusion, sitting drop
Components of the solutions
*PLUS
IDConc.Common nameCrystal-IDSol-IDChemical formulaDetails
12.5 mg/mloctylthioglucoside1drop
21.0 Mammonium sulfate1drop
30.16 M1dropNaCl
412 %trehalose1drop
50.04 %1dropNaN3
60.08 Msodium citrate1droppH5.2
71.9-2.0 Mammonium sulfate1reservoir

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: SPring-8 / Beamline: BL40B2 / Wavelength: 1 Å
DetectorType: ADSC QUANTUM 4 / Detector: CCD / Date: Feb 16, 2003
RadiationMonochromator: Si 111 / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 2.4→50 Å / Num. all: 13880 / Num. obs: 13880 / % possible obs: 99.8 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 5.7 % / Biso Wilson estimate: 50.406 Å2 / Rsym value: 0.066 / Net I/σ(I): 5.3
Reflection shellResolution: 2.4→2.53 Å / Redundancy: 5.8 % / Mean I/σ(I) obs: 1.5 / Num. unique all: 1986 / Rsym value: 0.492 / % possible all: 99.8
Reflection
*PLUS
Lowest resolution: 30 Å / Rmerge(I) obs: 0.066
Reflection shell
*PLUS
% possible obs: 49.2 % / Num. measured obs: 99.8

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Processing

Software
NameVersionClassification
MOSFLMdata reduction
SCALAdata scaling
XTALVIEWrefinement
CNS1refinement
CCP4(SCALA)data scaling
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 1iw6

1iw6


Resolution: 2.4→50 Å / Isotropic thermal model: Isotropic / Cross valid method: THROUGHOUT / σ(F): 0 / Stereochemistry target values: Engh & Huber
Details: Diffraction data were collected for a 4:1 mixture of the ground state and the L intermediate. For refinement of the L-state structure, the contribution of the ground state was subtracted ...Details: Diffraction data were collected for a 4:1 mixture of the ground state and the L intermediate. For refinement of the L-state structure, the contribution of the ground state was subtracted using diffraction data collected for the pure ground state.
RfactorNum. reflectionSelection details
Rfree0.3325 641 RANDOM
Rwork0.3 --
all-14158 -
obs-12844 -
Displacement parametersBiso mean: 66.4738 Å2
Baniso -1Baniso -2Baniso -3
1--18.641 Å2-11.783 Å20 Å2
2---18.641 Å20 Å2
3----37.282 Å2
Refine analyze
FreeObs
Luzzati coordinate error0.48 Å0.57 Å
Luzzati d res low-5 Å
Luzzati sigma a0.91 Å0.84 Å
Refinement stepCycle: LAST / Resolution: 2.4→50 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms1756 0 298 41 2095
Refine LS restraints
Refine-IDTypeDev ideal
X-RAY DIFFRACTIONn_bond_d0.008321
X-RAY DIFFRACTIONc_angle_deg1.27907
X-RAY DIFFRACTIONc_dihedral_angle_d18.20322
X-RAY DIFFRACTIONc_improper_angle_d0.75865
Refinement
*PLUS
Lowest resolution: 50.3 Å / % reflection Rfree: 5 % / Rfactor Rfree: 0.332 / Rfactor Rwork: 0.3
Solvent computation
*PLUS
Displacement parameters
*PLUS
Refine LS restraints
*PLUS
Refine-IDTypeDev ideal
X-RAY DIFFRACTIONn_bond_d0.008
X-RAY DIFFRACTIONn_angle_deg1.28
X-RAY DIFFRACTIONn_dihedral_angle_d
X-RAY DIFFRACTIONn_dihedral_angle_deg18.20322
X-RAY DIFFRACTIONn_improper_angle_d
X-RAY DIFFRACTIONn_improper_angle_deg0.75865
LS refinement shell
*PLUS
Rfactor Rfree: 0.506 / Rfactor Rwork: 0.503

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