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- PDB-3qzo: Staphylococcus aureus IsdA NEAT domain in complex with heme, redu... -
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Open data
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Basic information
Entry | Database: PDB / ID: 3qzo | ||||||
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Title | Staphylococcus aureus IsdA NEAT domain in complex with heme, reduced crystal | ||||||
![]() | Iron-regulated surface determinant protein A | ||||||
![]() | METAL BINDING PROTEIN / heme / transport / iron / uptake / receptor / cell wall / ferrous | ||||||
Function / homology | ![]() | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() ![]() ![]() | ||||||
![]() | Grigg, J.C. / Mao, C.X. / Murphy, M.E.P. | ||||||
![]() | ![]() Title: Iron-Coordinating Tyrosine Is a Key Determinant of NEAT Domain Heme Transfer. Authors: Grigg, J.C. / Mao, C.X. / Murphy, M.E. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 131.6 KB | Display | ![]() |
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PDB format | ![]() | 103.6 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 3 MB | Display | ![]() |
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Full document | ![]() | 3 MB | Display | |
Data in XML | ![]() | 29.8 KB | Display | |
Data in CIF | ![]() | 39.6 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 3qzlC ![]() 3qzmC ![]() 3qznC ![]() 3qzpC ![]() 2itfS 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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2 | ![]()
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3 | ![]()
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4 | ![]()
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Unit cell |
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Components
#1: Protein | Mass: 14646.335 Da / Num. of mol.: 4 / Fragment: UNP Residues 62-184 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() Strain: N315 / Gene: frpA, isdA, SA0977, stbA / Plasmid: pET28a / Production host: ![]() ![]() #2: Chemical | ChemComp-HEM / #3: Chemical | #4: Water | ChemComp-HOH / | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.74 Å3/Da / Density % sol: 55.08 % |
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Crystal grow | Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 6.5 Details: 0.2 M ammonium sulfate, 0.1 M MES, 30% PEG 6000, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
-Data collection
Diffraction | Mean temperature: 100 K | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Diffraction source | Source: ![]() ![]() ![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Detector | Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Dec 12, 2007 / Details: Vertically focusing mirror | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Radiation | Monochromator: Double Crystal Monochromator (ACCEL DCM) with an indirectly cryo-cooled first crystal and sagittally focusing second crystal Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Radiation wavelength | Wavelength: 0.97934 Å / Relative weight: 1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Reflection | Resolution: 1.95→40 Å / Num. obs: 45601 / % possible obs: 98.5 % / Redundancy: 3.6 % / Biso Wilson estimate: 21.7 Å2 / Rmerge(I) obs: 0.08 / Χ2: 1.013 / Net I/σ(I): 9.8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Reflection shell |
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-Phasing
Phasing | Method: ![]() | |||||||||
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Phasing MR |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: PDB ENTRY 2ITF Resolution: 1.952→40 Å / Cor.coef. Fo:Fc: 0.949 / Cor.coef. Fo:Fc free: 0.926 / Occupancy max: 1 / Occupancy min: 0.5 / SU B: 3.837 / SU ML: 0.11 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.173 / ESU R Free: 0.163 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : REFINED INDIVIDUALLY
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Solvent computation | Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso max: 71.29 Å2 / Biso mean: 30.0321 Å2 / Biso min: 2 Å2
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Refinement step | Cycle: LAST / Resolution: 1.952→40 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 1.952→2.002 Å / Total num. of bins used: 20
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