1SJ1

The 1.5 A Resolution Crystal Structure of [Fe3S4]-Ferredoxin from the hyperthermophilic Archaeon Pyrococcus furiosus


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP8277PEG 400, hexammine cobalt(III)chloride, Tris/HCl, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Crystal Properties
Matthews coefficientSolvent content
2.6152.91

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 31.23α = 90
b = 47.511β = 103.86
c = 52.029γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 42003-08-02MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-40.9393ESRFID14-4

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Net I Over Average Sigma (I)RedundancyNumber Reflections (All)Number Reflections (Observed)Observed Criterion Sigma (F)Observed Criterion Sigma (I)B (Isotropic) From Wilson Plot
11.534.60.14.93.621276
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
1.51.5888.40.313.7

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1.550.6420174108789.350.195320.19380.22269RANDOM12.634
Temperature Factor Modeling
Anisotropic B[1][1]Anisotropic B[1][2]Anisotropic B[1][3]Anisotropic B[2][2]Anisotropic B[2][3]Anisotropic B[3][3]
2.830.89-1.27-1.12
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.717
r_angle_refined_deg5.017
r_scangle_it3.234
r_mcangle_it2.471
r_scbond_it2.344
r_mcbond_it1.623
r_angle_other_deg0.864
r_symmetry_hbond_refined0.409
r_symmetry_vdw_other0.334
r_xyhbond_nbd_refined0.314
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.717
r_angle_refined_deg5.017
r_scangle_it3.234
r_mcangle_it2.471
r_scbond_it2.344
r_mcbond_it1.623
r_angle_other_deg0.864
r_symmetry_hbond_refined0.409
r_symmetry_vdw_other0.334
r_xyhbond_nbd_refined0.314
r_nbd_other0.27
r_nbd_refined0.217
r_symmetry_vdw_refined0.21
r_chiral_restr0.107
r_nbtor_other0.098
r_bond_refined_d0.024
r_gen_planes_refined0.007
r_gen_planes_other0.003
r_bond_other_d0.001
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1097
Nucleic Acid Atoms
Solvent Atoms152
Heterogen Atoms56

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
CCP4data scaling
MOLREPphasing