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- PDB-1cos: CRYSTAL STRUCTURE OF A SYNTHETIC TRIPLE-STRANDED ALPHA-HELICAL BUNDLE -

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Basic information

Entry
Database: PDB / ID: 1cos
TitleCRYSTAL STRUCTURE OF A SYNTHETIC TRIPLE-STRANDED ALPHA-HELICAL BUNDLE
ComponentsCOILED SERINE
KeywordsALPHA-HELICAL BUNDLE
MethodX-RAY DIFFRACTION / Resolution: 2.1 Å
AuthorsLovejoy, B. / Choe, S. / Cascio, D. / Mcrorie, D.K. / Degrado, W. / Eisenberg, D.
Citation
Journal: Science / Year: 1993
Title: Crystal structure of a synthetic triple-stranded alpha-helical bundle.
Authors: Lovejoy, B. / Choe, S. / Cascio, D. / McRorie, D.K. / DeGrado, W.F. / Eisenberg, D.
#1: Journal: Protein Sci. / Year: 1992
Title: X-Ray Grade Crystals of a Designed Alpha-Helical Coiled Coil
Authors: Lovejoy, B. / Le, T.C. / Luthy, R. / Cascio, D. / O'Neil, K.T. / Degrado, W.F. / Eisenberg, D.
History
DepositionJan 22, 1993Processing site: BNL
Revision 1.0Oct 31, 1993Provider: repository / Type: Initial release
Revision 1.1Mar 24, 2008Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Version format compliance
Revision 1.3Jul 17, 2019Group: Data collection / Derived calculations ...Data collection / Derived calculations / Other / Refinement description
Category: pdbx_database_status / software / struct_conn
Item: _pdbx_database_status.process_site / _software.classification / _struct_conn.pdbx_leaving_atom_flag
Revision 1.4Aug 14, 2019Group: Data collection / Refinement description / Category: software / Item: _software.classification
Revision 1.5Nov 6, 2024Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Structure summary
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_entry_details / pdbx_modification_feature / struct_site
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_entry_details.has_protein_modification / _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: COILED SERINE
B: COILED SERINE
C: COILED SERINE


Theoretical massNumber of molelcules
Total (without water)10,0083
Polymers10,0083
Non-polymers00
Water59433
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area3960 Å2
ΔGint-36 kcal/mol
Surface area6020 Å2
MethodPISA
Unit cell
Length a, b, c (Å)27.700, 38.700, 77.800
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number19
Space group name H-MP212121

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Components

#1: Protein/peptide COILED SERINE


Mass: 3335.865 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
#2: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 33 / Source method: isolated from a natural source / Formula: H2O
Compound detailsRESIDUES GLU 1, HIS 28, AND GLY 29 OF EACH CHAIN ARE IN EXTENDED CONFORMATION. ALL OTHER RESIDUES ...RESIDUES GLU 1, HIS 28, AND GLY 29 OF EACH CHAIN ARE IN EXTENDED CONFORMATION. ALL OTHER RESIDUES ARE ALPHA HELICAL.
Has protein modificationY

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION

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Sample preparation

CrystalDensity Matthews: 2.08 Å3/Da / Density % sol: 40.98 %
Crystal grow
*PLUS
Temperature: 22 ℃ / pH: 5 / Method: vapor diffusion, hanging drop
Details: referred to 'Lovejoy, B.', (1992) 'Protein Sci.', 1, 956.
Components of the solutions
*PLUS
IDConc.Common nameCrystal-IDSol-ID
12 mg/mlpeptide1drop
20.05 Mpotassium phosphate-sodium hydroxide1reservoir
32.95 Mammonium sulfate1reservoir

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Data collection

RadiationScattering type: x-ray
Radiation wavelengthRelative weight: 1
Reflection
*PLUS
Highest resolution: 2.1 Å / Num. all: 13096 / Num. obs: 4512 / % possible obs: 86 % / Rmerge(I) obs: 0.057

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Processing

Software
NameClassification
X-PLORmodel building
TNTrefinement
X-PLORrefinement
X-PLORphasing
RefinementResolution: 2.1→7 Å / Rfactor Rwork: 0.18 / σ(F): 1
Refinement stepCycle: LAST / Resolution: 2.1→7 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms708 0 0 33 741
Refine LS restraints
Refine-IDTypeDev ideal
X-RAY DIFFRACTIONx_bond_d0.017
X-RAY DIFFRACTIONx_angle_deg2.6
Refinement
*PLUS
Highest resolution: 2.1 Å / Lowest resolution: 7 Å / σ(F): 1 / Rfactor obs: 0.18
Solvent computation
*PLUS
Displacement parameters
*PLUS
Refine LS restraints
*PLUS
Refine-IDType
X-RAY DIFFRACTIONx_angle_d
X-RAY DIFFRACTIONx_angle_deg

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