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- PDB-1al1: CRYSTAL STRUCTURE OF ALPHA1: IMPLICATIONS FOR PROTEIN DESIGN -

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Basic information

Entry
Database: PDB / ID: 1al1
TitleCRYSTAL STRUCTURE OF ALPHA1: IMPLICATIONS FOR PROTEIN DESIGN
ComponentsALPHA HELIX PEPTIDE: ELLKKLLEELKG
KeywordsSYNTHETIC PROTEIN MODEL
MethodX-RAY DIFFRACTION / Resolution: 2.7 Å
AuthorsHill, C.P. / Anderson, D.H. / Wesson, L. / Degrado, W.F. / Eisenberg, D.
Citation
Journal: Science / Year: 1990
Title: Crystal structure of alpha 1: implications for protein design.
Authors: Hill, C.P. / Anderson, D.H. / Wesson, L. / DeGrado, W.F. / Eisenberg, D.
#1: Journal: Proteins / Year: 1986
Title: The Design, Synthesis, and Crystallization of an Alpha-Helical Peptide
Authors: Eisenberg, D. / Wilcox, W. / Eshita, S.M. / Pryciak, P.M. / Ho, S.P.
History
DepositionJul 2, 1990Processing site: BNL
Revision 1.0Oct 15, 1991Provider: repository / Type: Initial release
Revision 1.1Mar 24, 2008Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Derived calculations / Version format compliance
Revision 1.3Jun 5, 2024Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Other
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_database_status / struct_conn / struct_site
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_status.process_site / _struct_conn.pdbx_leaving_atom_flag / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id
Revision 1.4Nov 13, 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: ALPHA HELIX PEPTIDE: ELLKKLLEELKG
hetero molecules


Theoretical massNumber of molelcules
Total (without water)1,5382
Polymers1,4421
Non-polymers961
Water00
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPQS
2
A: ALPHA HELIX PEPTIDE: ELLKKLLEELKG
hetero molecules
x 6


Theoretical massNumber of molelcules
Total (without water)9,22712
Polymers8,6516
Non-polymers5766
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation7_564-z+1/2,-x+1,y-1/21
crystal symmetry operation10_655-y+1,z+1/2,-x+1/21
crystal symmetry operation13_455y-1/4,x+1/4,-z+1/41
crystal symmetry operation19_555-x+3/4,-z+3/4,-y+3/41
crystal symmetry operation22_564z+1/4,-y+5/4,x-1/41
Buried area6410 Å2
ΔGint-133 kcal/mol
Surface area4500 Å2
MethodPISA
Unit cell
Length a, b, c (Å)62.350, 62.350, 62.350
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number214
Space group name H-MI4132
Components on special symmetry positions
IDModelComponents
11A-13-

SO4

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Components

#1: Protein/peptide ALPHA HELIX PEPTIDE: ELLKKLLEELKG


Mass: 1441.775 Da / Num. of mol.: 1 / Source method: obtained synthetically / Details: The peptide was chemically synthesized
#2: Chemical ChemComp-SO4 / SULFATE ION


Mass: 96.063 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: SO4
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: 3.5 Å3/Da / Density % sol: 64.91 %
Crystal grow
*PLUS
Temperature: 30 ℃ / pH: 3.24 / Method: vapor diffusion
Components of the solutions
*PLUS
IDConc.Common nameCrystal-IDSol-IDChemical formula
110 mg/mlpeptide1drop
280 %satammonium sulfate1reservoir
30.05 Msodium citrate1reservoir
40.005 mg/ml1reservoirNaN3

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Data collection

RadiationScattering type: x-ray
Radiation wavelengthRelative weight: 1

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Processing

SoftwareName: PROLSQ / Classification: refinement
RefinementResolution: 2.7→10 Å / Rfactor all: 0.255 / Rfactor obs: 0.211 / Data cutoff high absF: 2
Refinement stepCycle: LAST / Resolution: 2.7→10 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms95 0 5 0 100
Refine LS restraints
Refine-IDTypeDev ideal
X-RAY DIFFRACTIONp_bond_d0.013
X-RAY DIFFRACTIONp_angle_d0.044
Software
*PLUS
Name: PROLSQ / Classification: refinement
Refinement
*PLUS
σ(F): 2 / Rfactor all: 0.255 / Rfactor obs: 0.211
Solvent computation
*PLUS
Displacement parameters
*PLUS
Biso mean: 25 Å2

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