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- PDB-3lr7: Ferric horse heart myoglobin, nitrite adduct -

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Basic information

Entry
Database: PDB / ID: 3lr7
TitleFerric horse heart myoglobin, nitrite adduct
ComponentsMyoglobin
KeywordsOXYGEN TRANSPORT / Myoglobin / Heme / Nitrite / Metal-binding / Muscle protein / Transport
Function / homology
Function and homology information


oxygen transport / oxygen carrier activity / oxygen binding / heme binding / metal ion binding
Similarity search - Function
Myoglobin / Globin family profile. / Globins / Globin / Globin / Globin-like / Globin-like superfamily / Orthogonal Bundle / Mainly Alpha
Similarity search - Domain/homology
PROTOPORPHYRIN IX CONTAINING FE / NITRITE ION / Myoglobin
Similarity search - Component
Biological speciesEquus caballus (horse)
MethodX-RAY DIFFRACTION / MOLECULAR REPLACEMENT / Resolution: 1.6 Å
AuthorsYi, J. / Richter-Addo, G.B.
CitationJournal: Biochemistry / Year: 2010
Title: Synchrotron X-ray-Induced Photoreduction of Ferric Myoglobin Nitrite Crystals Gives the Ferrous Derivative with Retention of the O-Bonded Nitrite Ligand.
Authors: Yi, J. / Orville, A.M. / Skinner, J.M. / Skinner, M.J. / Richter-Addo, G.B.
History
DepositionFeb 10, 2010Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jul 7, 2010Provider: repository / Type: Initial release
Revision 1.1Jul 13, 2011Group: Version format compliance

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Myoglobin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)17,9307
Polymers16,9841
Non-polymers9476
Water1,74797
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
Unit cell
Length a, b, c (Å)35.266, 28.532, 62.932
Angle α, β, γ (deg.)90.00, 105.43, 90.00
Int Tables number4
Space group name H-MP1211

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Components

#1: Protein Myoglobin /


Mass: 16983.514 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Details: horse heart / Source: (natural) Equus caballus (horse) / References: UniProt: P68082
#2: Chemical ChemComp-HEM / PROTOPORPHYRIN IX CONTAINING FE / HEME / Heme B


Mass: 616.487 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C34H32FeN4O4
#3: Chemical ChemComp-NO2 / NITRITE ION / Nitrite


Mass: 46.005 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: NO2
#4: Chemical ChemComp-SO4 / SULFATE ION / Sulfate


Mass: 96.063 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: SO4
#5: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 97 / Source method: isolated from a natural source / Formula: H2O

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

CrystalDensity Matthews: 1.8 Å3/Da / Density % sol: 31.55 %
Crystal growTemperature: 295 K / Method: seeding / pH: 7.4
Details: 2.76M ammonium sulfate, 100 mM TrisHCl, 1 mM EDTA, pH 7.4, seeding, temperature 295K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: ROTATING ANODE / Type: RIGAKU RUH3R / Wavelength: 1.5418 Å
DetectorType: RIGAKU RAXIS IV++ / Detector: IMAGE PLATE / Date: Sep 19, 2009 / Details: Osmic
RadiationMonochromator: Osmic mirrors / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.5418 Å / Relative weight: 1
ReflectionResolution: 1.6→21.85 Å / Num. obs: 15927 / % possible obs: 98 % / Observed criterion σ(F): 2 / Observed criterion σ(I): 2 / Redundancy: 3 % / Rmerge(I) obs: 0.056 / Net I/σ(I): 9.9
Reflection shellResolution: 1.6→1.66 Å / Redundancy: 2.96 % / Rmerge(I) obs: 0.298 / Mean I/σ(I) obs: 3 / % possible all: 96

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Processing

Software
NameVersionClassification
CrystalCleardata collection
PHASERphasing
PHENIX(phenix.refine: 1.5_2)refinement
d*TREKdata reduction
d*TREKdata scaling
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB entry: 1dwr

1dwr


Resolution: 1.6→21.85 Å / SU ML: 0.28 / Isotropic thermal model: isotropic / σ(F): 1.35 / Phase error: 24 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2475 799 5.02 %
Rwork0.1929 --
obs0.1957 15921 97.96 %
all-15927 -
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 44.034 Å2 / ksol: 0.392 e/Å3
Displacement parameters
Baniso -1Baniso -2Baniso -3
1--0.0031 Å20 Å20.1154 Å2
2--0.2379 Å20 Å2
3----0.2347 Å2
Refinement stepCycle: LAST / Resolution: 1.6→21.85 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms1185 0 62 97 1344
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0071283
X-RAY DIFFRACTIONf_angle_d0.9931735
X-RAY DIFFRACTIONf_dihedral_angle_d16.78457
X-RAY DIFFRACTIONf_chiral_restr0.062178
X-RAY DIFFRACTIONf_plane_restr0.004213
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.6-1.70020.3251270.26642433X-RAY DIFFRACTION96
1.7002-1.83140.28331390.22672454X-RAY DIFFRACTION97
1.8314-2.01560.28561260.1932490X-RAY DIFFRACTION97
2.0156-2.3070.26841190.17432546X-RAY DIFFRACTION98
2.307-2.90550.27141430.1852564X-RAY DIFFRACTION100
2.9055-21.85680.18251450.16262635X-RAY DIFFRACTION100

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