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Open data
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Basic information
Entry | Database: PDB / ID: 2jof | ||||||
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Title | The Trp-cage: Optimizing the Stability of a Globular Miniprotein | ||||||
![]() | TRP-CAGE | ||||||
![]() | DE NOVO PROTEIN / miniprotein / two-state folding / Trp-cage | ||||||
Biological species | synthetic construct (others) | ||||||
Method | SOLUTION NMR / molecular dynamics, simulated annealing | ||||||
![]() | Barua, B. / Andersen, N.H. | ||||||
![]() | ![]() Title: The Trp-cage: optimizing the stability of a globular miniprotein Authors: Barua, B. / Lin, J.C. / Williams, V.D. / Kummler, P. / Neidigh, J.W. / Andersen, N.H. | ||||||
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 136.6 KB | Display | ![]() |
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PDB format | ![]() | 96.1 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 466.4 KB | Display | ![]() |
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Full document | ![]() | 760.7 KB | Display | |
Data in XML | ![]() | 27.1 KB | Display | |
Data in CIF | ![]() | 36.5 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
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Similar structure data | |
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Links
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Assembly
Deposited unit | ![]()
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NMR ensembles |
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Components
#1: Protein/peptide | Mass: 2088.238 Da / Num. of mol.: 1 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others) |
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-Experimental details
-Experiment
Experiment | Method: SOLUTION NMR | ||||||||||||
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NMR experiment |
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Sample preparation
Details | Contents: 1.0 mM TRP-CAGE, 90% H2O/10% D2O / Solvent system: 90% H2O/10% D2O |
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Sample | Conc.: 1.0 mM / Component: TRP-CAGE |
Sample conditions | Ionic strength: 0.020 / pH: 7.00 / Pressure: ambient / Temperature: 280 K |
-NMR measurement
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M |
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Radiation wavelength | Relative weight: 1 |
NMR spectrometer | Type: Bruker DRX / Manufacturer: Bruker / Model: DRX / Field strength: 500 MHz |
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Processing
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Refinement | Method: molecular dynamics, simulated annealing / Software ordinal: 1 / Details: Steepest descent minimization | ||||||||||||||||||||||||
NMR constraints | NOE constraints total: 186 / NOE intraresidue total count: 85 / NOE long range total count: 28 / NOE medium range total count: 21 / NOE sequential total count: 52 | ||||||||||||||||||||||||
NMR representative | Selection criteria: lowest energy | ||||||||||||||||||||||||
NMR ensemble | Conformer selection criteria: structures with the least restraint violations Conformers calculated total number: 50 / Conformers submitted total number: 28 / Maximum lower distance constraint violation: -0.2 Å / Maximum upper distance constraint violation: 0.2 Å | ||||||||||||||||||||||||
NMR ensemble rms | Distance rms dev: 0.0351 Å / Distance rms dev error: 0.0038 Å |