4UWW

Crystallographic Structure of the Intramineral Protein Struthicalcin from Struthio camelus Eggshell


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.1943.97

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 55.94α = 90
b = 72.6β = 90
c = 37.1γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6MMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONALBA BEAMLINE XALOCALBAXALOC

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
11.4444.311000.0915.412.3283092.2
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)
14.5444.31992.71.4

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 REPLACEMENTTHROUGHOUT1.4444.3126876143299.850.213810.212870.23156RANDOM28.801
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]
-0.09-0.050.14
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.543
r_dihedral_angle_3_deg17.071
r_dihedral_angle_4_deg14.026
r_dihedral_angle_1_deg7.232
r_mcangle_it5.215
r_scbond_it4.789
r_mcbond_it3.36
r_mcbond_other3.301
r_angle_refined_deg1.748
r_angle_other_deg0.95
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.543
r_dihedral_angle_3_deg17.071
r_dihedral_angle_4_deg14.026
r_dihedral_angle_1_deg7.232
r_mcangle_it5.215
r_scbond_it4.789
r_mcbond_it3.36
r_mcbond_other3.301
r_angle_refined_deg1.748
r_angle_other_deg0.95
r_chiral_restr0.131
r_bond_refined_d0.021
r_gen_planes_refined0.009
r_bond_other_d0.006
r_gen_planes_other0.001
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_mcangle_other
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1068
Nucleic Acid Atoms
Solvent Atoms74
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
PHASERphasing