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Open data
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Basic information
Entry | Database: PDB / ID: 1av2 | |||||||||
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Title | Gramicidin A/CsCl complex, active as a dimer | |||||||||
![]() | GRAMICIDIN A | |||||||||
![]() | ANTIBIOTIC / GRAMICIDIN / ANTIFUNGAL / ANTIBACTERIAL / MEMBRANE ION CHANNEL / LINEAR GRAMICIDIN | |||||||||
Function / homology | GRAMICIDIN A / : / METHANOL / : ![]() | |||||||||
Biological species | ![]() | |||||||||
Method | ![]() | |||||||||
![]() | Burkhart, B.M. / Li, N. / Langs, D.A. / Duax, W.L. | |||||||||
![]() | ![]() Title: The Conducting Form of Gramicidin a is a Right-Handed Double-Stranded Double Helix. Authors: Burkhart, B.M. / Li, N. / Langs, D.A. / Pangborn, W.A. / Duax, W.L. | |||||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 62.7 KB | Display | ![]() |
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PDB format | ![]() | 50.6 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 442.7 KB | Display | ![]() |
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Full document | ![]() | 446.2 KB | Display | |
Data in XML | ![]() | 6.2 KB | Display | |
Data in CIF | ![]() | 7.3 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
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Links
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Assembly
Deposited unit | ![]()
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1 | ![]()
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2 | ![]()
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Unit cell |
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Noncrystallographic symmetry (NCS) | NCS oper:
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Components
#1: Protein/peptide | ![]() Details: GRAMICIDIN A IS A HEXADECAMERIC HELICAL PEPTIDE WITH ALTERNATING D,L CHARACTERISTICS. THE N-TERM IS FORMYLATED (RESIDUE 0). THE C-TERM IS CAPPED WITH ETHANOLAMINE (RESIDUE 16). Source: (natural) ![]() #2: Chemical | ChemComp-CS / #3: Chemical | ChemComp-CL / #4: Chemical | ChemComp-MOH / #5: Water | ChemComp-HOH / | Compound details | GRAMICIDIN IS A HETEROGENEOUS MIXTURE OF SEVERAL COMPOUNDS INCLUDING GRAMICIDIN A, B AND C WHICH ...GRAMICIDIN | Has protein modification | Y | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 1.74 Å3/Da / Density % sol: 30 % | ||||||||||||||||||
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Crystal grow | pH: 7 Details: 30 MG/ML GRAMICIDIN, SATURATED CSCL, METHANOL, PH 7.0, BATCH METHOD | ||||||||||||||||||
Crystal | *PLUS | ||||||||||||||||||
Crystal grow | *PLUS Method: unknown | ||||||||||||||||||
Components of the solutions | *PLUS
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-Data collection
Diffraction | Mean temperature: 295 K |
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Diffraction source | Source: ![]() |
Detector | Type: RIGAKU / Detector: IMAGE PLATE / Date: Oct 15, 1995 / Details: COLLIMATOR |
Radiation | Monochromator: GRAPHITE(002) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.5418 Å / Relative weight: 1 |
Reflection | Resolution: 1.4→100 Å / Num. obs: 108451 / % possible obs: 92.4 % / Observed criterion σ(I): 0 / Redundancy: 6.1 % / Rmerge(I) obs: 0.096 / Rsym value: 0.096 / Net I/σ(I): 59 |
Reflection shell | Resolution: 1.4→1.45 Å / Redundancy: 2 % / Rmerge(I) obs: 0.152 / Mean I/σ(I) obs: 2.9 / Rsym value: 0.152 / % possible all: 54.5 |
Reflection | *PLUS Num. obs: 17776 / % possible obs: 91.3 % / Num. measured all: 39976 / Rmerge(I) obs: 0.055 |
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Processing
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT/ ANOMALOUS SCATTERING Starting model: HOME-MADE MODEL Resolution: 1.4→100 Å / Num. parameters: 5261 / Num. restraintsaints: 6720 / Cross valid method: FREE R / Stereochemistry target values: ENGH AND HUBER Details: METHANOL MOLECULES WERE KEPT ISOTROPIC WITH NO HYDROGENS BECAUSE OF HIGH DISORDER. THE BIJVOET DIFFERENCES WERE USED IN PHASING
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Solvent computation | Solvent model: MOEWS & KRETSINGER (G = 0.83086, U = 1.41203) | |||||||||||||||||||||||||||||||||
Refine analyze | Num. disordered residues: 2 / Occupancy sum hydrogen: 560 / Occupancy sum non hydrogen: 572.47 | |||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 1.4→100 Å
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Refine LS restraints |
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Software | *PLUS Name: SHELXL-97 / Classification: refinement | |||||||||||||||||||||||||||||||||
Refinement | *PLUS Rfactor obs: 0.154 | |||||||||||||||||||||||||||||||||
Solvent computation | *PLUS | |||||||||||||||||||||||||||||||||
Displacement parameters | *PLUS |