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- PDB-4dc8: Crystal Structure of Myoglobin Unexposed to Excessive SONICC Imag... -

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Basic information

Entry
Database: PDB / ID: 4dc8
TitleCrystal Structure of Myoglobin Unexposed to Excessive SONICC Imaging Laser Dose.
ComponentsMyoglobin
KeywordsOXYGEN STORAGE / SONICC
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 / Myoglobin
Similarity search - Component
Biological speciesEquus caballus (horse)
MethodX-RAY DIFFRACTION / SYNCHROTRON / FOURIER SYNTHESIS / Resolution: 1.5 Å
AuthorsBecker, M. / Mulichak, A.M. / Kissick, D.J. / Fischetti, R.F. / Keefe, L.J. / Simpson, D.J.
CitationJournal: Acta Crystallogr.,Sect.D / Year: 2013
Title: Towards protein-crystal centering using second-harmonic generation (SHG) microscopy.
Authors: Kissick, D.J. / Dettmar, C.M. / Becker, M. / Mulichak, A.M. / Cherezov, V. / Ginell, S.L. / Battaile, K.P. / Keefe, L.J. / Fischetti, R.F. / Simpson, G.J.
History
DepositionJan 17, 2012Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jan 23, 2013Provider: repository / Type: Initial release
Revision 1.1May 15, 2013Group: Database references
Revision 1.2Nov 15, 2017Group: Refinement description / Category: software / Item: _software.name

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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)17,8315
Polymers16,9261
Non-polymers9054
Water2,072115
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
Unit cell
Length a, b, c (Å)35.363, 28.794, 63.056
Angle α, β, γ (deg.)90.00, 106.05, 90.00
Int Tables number4
Space group name H-MP1211

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Components

#1: Protein Myoglobin /


Mass: 16926.463 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Source: (natural) Equus caballus (horse) / Strain: Equus caballus / 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-SO4 / SULFATE ION / Sulfate


Mass: 96.063 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: SO4
#4: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 115 / 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: 1.82 Å3/Da / Density % sol: 32.52 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop / pH: 7.5
Details: Protein Solution (20 mg/ml myoglobin, 60% saturated ammonium sulfate, 20 mM Tris, pH 7.5, 5 mM sodium azide, 1 mM EDTA); Well Solution (65% saturated ammonium sulfate, 20 mM Tris, pH 7.5, 1 ...Details: Protein Solution (20 mg/ml myoglobin, 60% saturated ammonium sulfate, 20 mM Tris, pH 7.5, 5 mM sodium azide, 1 mM EDTA); Well Solution (65% saturated ammonium sulfate, 20 mM Tris, pH 7.5, 1 mM EDTA); Cryoprotectant (68% ammonium sulfate, 20 mM Tris, pH 7.5, 5 mM EDTA, 20% glycerol), VAPOR DIFFUSION, HANGING DROP, temperature 293K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 23-ID-B / Wavelength: 1.0332 Å
DetectorType: MARMOSAIC 300 mm CCD / Detector: CCD / Date: Aug 14, 2009 / Details: 20-micron minibeam collimator used
RadiationMonochromator: Double Crystal Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.0332 Å / Relative weight: 1
ReflectionResolution: 1.5→50 Å / Num. all: 19833 / Num. obs: 19833 / % possible obs: 97.3 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 4.7 % / Biso Wilson estimate: 15.5 Å2 / Rmerge(I) obs: 0.067 / Rsym value: 0.067 / Net I/σ(I): 21.7
Reflection shellResolution: 1.5→1.55 Å / Redundancy: 3.7 % / Rmerge(I) obs: 0.299 / Mean I/σ(I) obs: 4.67 / Rsym value: 0.299 / % possible all: 90.1

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Processing

Software
NameClassification
JBluIce-EPICSdata collection
CNSrefinement
HKL-2000data reduction
HKL-2000data scaling
CNSphasing
RefinementMethod to determine structure: FOURIER SYNTHESIS / Resolution: 1.5→33.99 Å / Rfactor Rfree error: 0.007 / Data cutoff high absF: 101420.5 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / Cross valid method: THROUGHOUT / σ(F): 0 / Stereochemistry target values: Engh & Huber / Details: BULK SOLVENT MODEL USED
RfactorNum. reflection% reflectionSelection details
Rfree0.218 907 4.8 %RANDOM
Rwork0.183 ---
all0.185 18718 --
obs0.183 18718 94.2 %-
Solvent computationSolvent model: FLAT MODEL / Bsol: 51.2083 Å2 / ksol: 0.42 e/Å3
Displacement parametersBiso mean: 16.1 Å2
Baniso -1Baniso -2Baniso -3
1-2.67 Å20 Å21 Å2
2--2.25 Å20 Å2
3----4.92 Å2
Refine analyze
FreeObs
Luzzati coordinate error0.2 Å0.16 Å
Luzzati d res low-5 Å
Luzzati sigma a0.11 Å0.1 Å
Refinement stepCycle: LAST / Resolution: 1.5→33.99 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms1195 0 58 115 1368
Refine LS restraints
Refine-IDTypeDev idealDev ideal target
X-RAY DIFFRACTIONc_bond_d0.005
X-RAY DIFFRACTIONc_angle_deg1
X-RAY DIFFRACTIONc_dihedral_angle_d16.6
X-RAY DIFFRACTIONc_improper_angle_d0.71
X-RAY DIFFRACTIONc_mcbond_it0.921.5
X-RAY DIFFRACTIONc_mcangle_it1.342
X-RAY DIFFRACTIONc_scbond_it1.972
X-RAY DIFFRACTIONc_scangle_it2.842.5
Refine LS restraints NCSNCS model details: NONE
LS refinement shellResolution: 1.5→1.59 Å / Rfactor Rfree error: 0.024 / Total num. of bins used: 6
RfactorNum. reflection% reflection
Rfree0.271 130 4.9 %
Rwork0.231 2517 -
obs-2517 81.1 %
Xplor file
Refine-IDSerial noParam fileTopol file
X-RAY DIFFRACTION1protein_rep.paramprotein.top
X-RAY DIFFRACTION2dna-rna_rep.paramdna-rna.top
X-RAY DIFFRACTION3water_rep.paramwater.top
X-RAY DIFFRACTION4ion.paramion.top
X-RAY DIFFRACTION5carbohydrate.paramcarbohydrate.top
X-RAY DIFFRACTION6heme.parheme.top

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