5TCV

ACC oxidase complex with substrate 1-aminocyclopropane-1-carboxylic acid


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1WA6 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP10.5291sodium dihydrogenphosphate, lithium sulfate, pottasium hydrogen phosphate, CAPS pH 10.5
Crystal Properties
Matthews coefficientSolvent content
2.8556.83

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 71.361α = 90
b = 107.14β = 90
c = 108.019γ = 90
Symmetry
Space GroupI 2 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 210r2016-09-07MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAUSTRALIAN SYNCHROTRON BEAMLINE MX10.9537Australian SynchrotronMX1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)CC (Half)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
12.639.9610013043.913101
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.62.721000.7181.744.5

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 REPLACEMENTTHROUGHOUT1WA62.639.961242767699.910.234910.232040.29079RANDOM76.437
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]
-5.552.123.43
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.882
r_dihedral_angle_3_deg14.152
r_dihedral_angle_4_deg13.416
r_dihedral_angle_1_deg5.712
r_long_range_B_refined5.007
r_long_range_B_other5.007
r_mcangle_it3.378
r_mcangle_other3.378
r_scangle_other3.066
r_mcbond_it1.948
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.882
r_dihedral_angle_3_deg14.152
r_dihedral_angle_4_deg13.416
r_dihedral_angle_1_deg5.712
r_long_range_B_refined5.007
r_long_range_B_other5.007
r_mcangle_it3.378
r_mcangle_other3.378
r_scangle_other3.066
r_mcbond_it1.948
r_mcbond_other1.947
r_scbond_it1.738
r_scbond_other1.737
r_angle_refined_deg1.032
r_angle_other_deg0.851
r_chiral_restr0.057
r_bond_refined_d0.006
r_gen_planes_refined0.004
r_bond_other_d0.003
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 Atoms2359
Nucleic Acid Atoms
Solvent Atoms11
Heterogen Atoms8

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
Aimlessdata scaling
PHASERphasing