3NWV

Human cytochrome c G41S


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP728930% (w/v) PEG 1000, 45mM KH2PO4, 5mM dithiothrietol, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 289K
Crystal Properties
Matthews coefficientSolvent content
2.244.06

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 184.632α = 90
b = 62.693β = 89.78
c = 35.47γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray93IMAGE PLATERIGAKU RAXIS IV++Osmic VariMax2007-05-11MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU MICROMAX-007 HF1.54

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
11.919.7996.20.0986.73.133214730928
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)
1.91.9793.60.242.93.13172

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1.919.793073329167156695.980.1760.175980.172150.24717RANDOM26.594
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]
0.75-0.2-0.55-0.2
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.084
r_dihedral_angle_4_deg32.646
r_dihedral_angle_3_deg15.896
r_dihedral_angle_1_deg7.115
r_scangle_it6.619
r_scbond_it4.44
r_mcangle_it3.223
r_rigid_bond_restr2.597
r_mcbond_it1.868
r_angle_refined_deg1.861
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.084
r_dihedral_angle_4_deg32.646
r_dihedral_angle_3_deg15.896
r_dihedral_angle_1_deg7.115
r_scangle_it6.619
r_scbond_it4.44
r_mcangle_it3.223
r_rigid_bond_restr2.597
r_mcbond_it1.868
r_angle_refined_deg1.861
r_chiral_restr0.126
r_bond_refined_d0.023
r_gen_planes_refined0.012
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3268
Nucleic Acid Atoms
Solvent Atoms381
Heterogen Atoms172

Software

Software
Software NamePurpose
CrystalCleardata collection
PHASERphasing
REFMACrefinement
d*TREKdata reduction
d*TREKdata scaling