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- PDB-1qhe: ENERGETICS OF A HYDROGEN BOND (CHARGED AND NEUTRAL) AND OF A CATI... -
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Open data
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Basic information
Entry | Database: PDB / ID: 1qhe | ||||||
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Title | ENERGETICS OF A HYDROGEN BOND (CHARGED AND NEUTRAL) AND OF A CATION-PI INTERACTION IN APOFLAVODOXIN | ||||||
![]() | PROTEIN (FLAVODOXIN) | ||||||
![]() | ELECTRON TRANSPORT / FLAVODOXIN | ||||||
Function / homology | ![]() cellular response to iron ion starvation / electron transport chain / FMN binding / electron transfer activity Similarity search - Function | ||||||
Biological species | ![]() | ||||||
Method | ![]() ![]() | ||||||
![]() | Romero, A. / Fernandez-Recio, J. / Sancho, J. | ||||||
![]() | ![]() Title: Energetics of a hydrogen bond (charged and neutral) and of a cation-pi interaction in apoflavodoxin. Authors: Fernandez-Recio, J. / Romero, A. / Sancho, J. #1: ![]() Title: STRUCTURE OF APOFLAVODOXIN: CLOSURE OF A TYROSINE/TRYPTOPHAN AROMATIC GATE LEADS TO A COMPACT FOLD Authors: GENZOR, C.G. / PERALES-ALCON, A. / SANCHO, J. / ROMERO, A. #2: ![]() Title: STRUCTURE OF THE OXIDIZED LONG-CHAIN FLAVODOXIN FROM ANABAENA 7120 AT 2 A RESOLUTION Authors: RAO, S.T. / SHAFFIE, F. / YU, C. / SATYSHUR, K.A. / STOCKMAN, B.J. / MARKLEY, J.L. / SUNDARLINGAM, M. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 47.9 KB | Display | ![]() |
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PDB format | ![]() | 32.9 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 374.3 KB | Display | ![]() |
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Full document | ![]() | 374.2 KB | Display | |
Data in XML | ![]() | 5 KB | Display | |
Data in CIF | ![]() | 7.2 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 1ftgS S: Starting model for refinement |
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Similar structure data |
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Links
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Assembly
Deposited unit | ![]()
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Unit cell |
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Components
#1: Protein | Mass: 18760.449 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() |
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#2: Chemical | ChemComp-SO4 / |
#3: Water | ChemComp-HOH / |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 1.8 Å3/Da / Density % sol: 30.7 % | |||||||||||||||||||||||||
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Crystal grow | pH: 9 Details: 3.2 M AMMONIUM SULPHATE, 0.1 M NA-K PHOSPHATE PH = 9.0. CRYSTALS OF APOFLAVODOXIN APPEARED WITHIN 2 MONTHS. | |||||||||||||||||||||||||
Crystal | *PLUS Density % sol: 30.8 % | |||||||||||||||||||||||||
Crystal grow | *PLUS pH: 8 / Method: vapor diffusion, hanging drop / Details: Genzor, C.G., (1996) Nat.Struct.Biol., 3, 329. | |||||||||||||||||||||||||
Components of the solutions | *PLUS
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-Data collection
Diffraction | Mean temperature: 293 K |
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Diffraction source | Source: ![]() |
Detector | Type: MARRESEARCH / Detector: IMAGE PLATE |
Radiation | Monochromator: GRAPHITE / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.5418 Å / Relative weight: 1 |
Reflection | Resolution: 2→20 Å / Num. obs: 8777 / % possible obs: 91.8 % / Observed criterion σ(I): 2 / Redundancy: 4.6 % / Rmerge(I) obs: 0.051 / Rsym value: 0.095 / Net I/σ(I): 6.1 |
Reflection shell | Resolution: 2→2.11 Å / Redundancy: 4.2 % / Rmerge(I) obs: 0.055 / Mean I/σ(I) obs: 3.1 / Rsym value: 0.197 / % possible all: 63.2 |
Reflection | *PLUS % possible obs: 95.1 % / Num. measured all: 47838 / Rmerge(I) obs: 0.097 |
Reflection shell | *PLUS % possible obs: 65.3 % |
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Processing
Software |
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Refinement | Method to determine structure: ![]() Starting model: PDB ENTRY 1FTG Resolution: 2→8 Å / Cross valid method: THROUGHOUT / σ(F): 0
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Displacement parameters | Biso mean: 14.52 Å2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 2→8 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 2→2.09 Å / Total num. of bins used: 8
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Xplor file |
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Software | *PLUS Name: ![]() | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement | *PLUS Highest resolution: 2 Å / Lowest resolution: 8 Å / σ(F): 0 / Rfactor obs: 0.181 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Solvent computation | *PLUS | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | *PLUS | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refine LS restraints | *PLUS
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LS refinement shell | *PLUS Highest resolution: 2 Å / Rfactor Rfree: 0.306 / Rfactor Rwork: 0.243 |