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- PDB-5aop: SULFITE REDUCTASE STRUCTURE REDUCED WITH CRII EDTA, 5-COORDINATE ... -
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Open data
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Basic information
Entry | Database: PDB / ID: 5aop | |||||||||
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Title | SULFITE REDUCTASE STRUCTURE REDUCED WITH CRII EDTA, 5-COORDINATE SIROHEME, SIROHEME FEII, [4FE-4S] +1 | |||||||||
![]() | SULFITE REDUCTASE HEMOPROTEIN | |||||||||
![]() | OXIDOREDUCTASE / SIROHEME FEII / [4FE-4S] +1 / REDUCED / 5-COORDINATE SIROHEME / CRII EDTA | |||||||||
Function / homology | ![]() assimilatory sulfite reductase (NADPH) / sulfite reductase (NADPH) activity / sulfite reductase (ferredoxin) activity / sulfite reductase complex (NADPH) / sulfite reductase activity / sulfate assimilation / hydrogen sulfide biosynthetic process / cysteine biosynthetic process / NADP binding / 4 iron, 4 sulfur cluster binding ...assimilatory sulfite reductase (NADPH) / sulfite reductase (NADPH) activity / sulfite reductase (ferredoxin) activity / sulfite reductase complex (NADPH) / sulfite reductase activity / sulfate assimilation / hydrogen sulfide biosynthetic process / cysteine biosynthetic process / NADP binding / 4 iron, 4 sulfur cluster binding / heme binding / metal ion binding Similarity search - Function | |||||||||
Biological species | ![]() ![]() | |||||||||
Method | ![]() ![]() ![]() | |||||||||
![]() | Crane, B.R. / Getzoff, E.D. | |||||||||
![]() | ![]() Title: Structures of the siroheme- and Fe4S4-containing active center of sulfite reductase in different states of oxidation: heme activation via reduction-gated exogenous ligand exchange. Authors: Crane, B.R. / Siegel, L.M. / Getzoff, E.D. #1: ![]() Title: Sulfite Reductase Structure at 1.6 A: Evolution and Catalysis for Reduction of Inorganic Anions Authors: Crane, B.R. / Siegel, L.M. / Getzoff, E.D. | |||||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 116.1 KB | Display | ![]() |
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PDB format | ![]() | 86.2 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 516.2 KB | Display | ![]() |
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Full document | ![]() | 523.2 KB | Display | |
Data in XML | ![]() | 11.7 KB | Display | |
Data in CIF | ![]() | 19.5 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 2aopC ![]() 3aopC ![]() 4aopC ![]() 1aopS S: Starting model for refinement C: citing same article ( |
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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: 55747.715 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() Description: PBR322 DERIVATIVE CONTAINING ESCHERICHIA COLI CYSIJ AND S. TYPHIMURIUM CYSG UNDER CONTROL OF THE CYSJIH PROMOTOR EXPRESSED IN A S. TYPHIMURIUM CYSI AUXOTROPH Gene: CYSIJ / Plasmid: PJYW613 / Gene (production host): CYSIJ / Production host: ![]() References: UniProt: P17846, assimilatory sulfite reductase (NADPH) |
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#2: Chemical | ChemComp-K / |
#3: Chemical | ChemComp-SF4 / |
#4: Chemical | ChemComp-SRM / |
#5: Water | ChemComp-HOH / |
Nonpolymer details | REDUCED WITH CRII EDTA, SIROHEME HAS FEII, [4FE-4S] IS +1, 5-COORDINATE SIROHEME. THIS IS NAMED ...REDUCED WITH CRII EDTA, SIROHEME HAS FEII, [4FE-4S] IS +1, 5-COORDINATE |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.13 Å3/Da / Density % sol: 40 % / Description: CRYSTALS ISOMORPHOUS WITH THOSE FOR 1AOP |
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Crystal grow | pH: 7.4 Details: OXIDIZED SIRHP CRYSTALS WERE REDUCED WITH CRII EDTA IN THE ABSENCE OF PHOSPHATE, SIROHEME HAS FEII AND [4FE-4S] CLUSTER IS PRESUMED TO BE +1, SIROHEME IS 5-COORDINATE., pH 7.4 |
Crystal grow | *PLUS pH: 7.7 / Details: macroseeding |
Components of the solutions | *PLUS Conc.: 11 % / Common name: PEG MW 8000 |
-Data collection
Diffraction | Mean temperature: 277 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: MARRESEARCH / Detector: IMAGE PLATE / Date: Jan 12, 1996 |
Radiation | Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.08 Å / Relative weight: 1 |
Reflection | Resolution: 2.2→40 Å / Num. obs: 24568 / % possible obs: 99.4 % / Observed criterion σ(I): 0 / Redundancy: 3.8 % / Rsym value: 0.096 / Net I/σ(I): 12.2 |
Reflection shell | Resolution: 2.2→2.28 Å / Mean I/σ(I) obs: 3.7 / Rsym value: 0.303 / % possible all: 99.7 |
Reflection | *PLUS Rmerge(I) obs: 0.096 |
Reflection shell | *PLUS % possible obs: 99.7 % / Rmerge(I) obs: 0.303 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: PDB ENTRY 1AOP Resolution: 2.2→10 Å / σ(F): 2
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Displacement parameters | Biso mean: 23.4 Å2
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Refine analyze | Luzzati d res low obs: 4 Å / Luzzati sigma a obs: 0.2 Å | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 2.2→10 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 2.2→2.28 Å
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Software | *PLUS Name: ![]() | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement | *PLUS | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Solvent computation | *PLUS | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | *PLUS | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
LS refinement shell | *PLUS Rfactor obs: 0.205 |