5U8Y

Crystal structure of Co-CAO1


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP281sodium polyacrylat/HEPES pH 6.5
Crystal Properties
Matthews coefficientSolvent content
2.7455.12

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 100.44α = 90
b = 100.44β = 90
c = 447.977γ = 120
Symmetry
Space GroupP 32 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M-F2016-08-01MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 24-ID-C0.97919APS24-ID-C

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
12.54999.50.2817.764.391967
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)
12.52.65992.930.924.3

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (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 REPLACEMENTTHROUGHOUT5U8X2.54987514445399.510.186560.184750.22257RANDOM38.697
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]
0.130.070.13-0.43
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.773
r_sphericity_bonded20.176
r_dihedral_angle_4_deg16.35
r_dihedral_angle_3_deg14.577
r_dihedral_angle_1_deg6.861
r_long_range_B_refined6.304
r_long_range_B_other6.291
r_scangle_other4.602
r_mcangle_it3.806
r_mcangle_other3.806
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.773
r_sphericity_bonded20.176
r_dihedral_angle_4_deg16.35
r_dihedral_angle_3_deg14.577
r_dihedral_angle_1_deg6.861
r_long_range_B_refined6.304
r_long_range_B_other6.291
r_scangle_other4.602
r_mcangle_it3.806
r_mcangle_other3.806
r_scbond_it2.836
r_scbond_other2.836
r_mcbond_it2.419
r_mcbond_other2.417
r_angle_refined_deg1.507
r_angle_other_deg0.946
r_chiral_restr0.085
r_bond_refined_d0.011
r_gen_planes_refined0.007
r_bond_other_d0.002
r_gen_planes_other0.002
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_scangle_it
r_rigid_bond_restr
r_sphericity_free
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms15933
Nucleic Acid Atoms
Solvent Atoms884
Heterogen Atoms4

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XDSdata scaling
REFMACphasing