5U8X

Crystal structure of Fe-CAO1


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP281Sodium polyacrylate, HEPES, pH 6.5
Crystal Properties
Matthews coefficientSolvent content
2.7755.62

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 100.908α = 90
b = 100.908β = 90
c = 448.815γ = 120
Symmetry
Space GroupP 32 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M-F2016-04-01MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 24-ID-C1.72200APS24-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
12.1750.1489.80.1571717.4128129
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)
12.172.356.21.7110.937.5

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 REPLACEMENTTHROUGHOUT4OU92.1750.14121762632389.810.181090.17990.20427RANDOM40.837
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]
0.580.290.58-1.87
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_4_deg16.021
r_dihedral_angle_3_deg12.937
r_dihedral_angle_1_deg7.216
r_long_range_B_refined5.92
r_long_range_B_other5.92
r_scangle_other4.152
r_mcangle_other3.094
r_mcangle_it3.093
r_scbond_it2.444
r_scbond_other2.444
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_4_deg16.021
r_dihedral_angle_3_deg12.937
r_dihedral_angle_1_deg7.216
r_long_range_B_refined5.92
r_long_range_B_other5.92
r_scangle_other4.152
r_mcangle_other3.094
r_mcangle_it3.093
r_scbond_it2.444
r_scbond_other2.444
r_mcbond_it1.919
r_mcbond_other1.919
r_dihedral_angle_2_deg1.34
r_angle_refined_deg0.951
r_angle_other_deg0.328
r_chiral_restr0.046
r_gen_planes_refined0.004
r_bond_refined_d0.003
r_bond_other_d0.001
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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms15949
Nucleic Acid Atoms
Solvent Atoms1143
Heterogen Atoms35

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XDSdata scaling
PHASERphasing