5U8Z

Structure of Fe-CAO1 in complex with beta-fluororesveratrol


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP281Sodium polyacrylate/HEPES pH 6.5
Crystal Properties
Matthews coefficientSolvent content
2.7855.72

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 101.037α = 90
b = 101.037β = 90
c = 448.622γ = 120
Symmetry
Space GroupP 32 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M-F2016-06-01MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRL BEAMLINE BL12-20.97946SSRLBL12-2

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
11.949.2897.70.1711.99.7205626
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)
11.92.0188.52.10.968.8

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 REPLACEMENTTHROUGHOUT5U8X1.949.28196117949797.670.183180.181680.21346RANDOM35.403
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]
0.040.020.04-0.13
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.091
r_sphericity_bonded15.85
r_dihedral_angle_4_deg14.894
r_dihedral_angle_3_deg13.296
r_dihedral_angle_1_deg6.793
r_long_range_B_refined6.69
r_long_range_B_other6.69
r_scangle_other5.092
r_mcangle_other3.551
r_mcangle_it3.55
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.091
r_sphericity_bonded15.85
r_dihedral_angle_4_deg14.894
r_dihedral_angle_3_deg13.296
r_dihedral_angle_1_deg6.793
r_long_range_B_refined6.69
r_long_range_B_other6.69
r_scangle_other5.092
r_mcangle_other3.551
r_mcangle_it3.55
r_scbond_it3.375
r_scbond_other3.375
r_mcbond_it2.606
r_mcbond_other2.603
r_angle_refined_deg1.549
r_angle_other_deg0.938
r_chiral_restr0.094
r_bond_refined_d0.013
r_gen_planes_refined0.008
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 Atoms15948
Nucleic Acid Atoms
Solvent Atoms1588
Heterogen Atoms88

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XDSdata scaling