6D9F

Protein 60 with aldehyde deformylating oxidase activity from Kitasatospora setae


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP8.52980.075 M TRIS hydrochloride pH 8.5, 1.5 M Ammonium sulfate, 25% v/v Glycerol
Crystal Properties
Matthews coefficientSolvent content
2.6653.32

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 77.63α = 90
b = 79.03β = 90
c = 124.73γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M2018-01-21MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRL BEAMLINE BL9-20.97946SSRLBL9-2

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
12.0366.7699.80.05915.86.150138
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)
12.032.081000.3624.86.4

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 DIFFRACTIONTHROUGHOUT2.0366.7647581250199.680.199570.197730.23395RANDOM43.396
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]
0.04-0.02-0.02
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg30.191
r_dihedral_angle_4_deg18.474
r_dihedral_angle_3_deg14.027
r_long_range_B_other6.749
r_long_range_B_refined6.748
r_scangle_other5.448
r_dihedral_angle_1_deg5.234
r_mcangle_it3.893
r_mcangle_other3.893
r_scbond_it3.654
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg30.191
r_dihedral_angle_4_deg18.474
r_dihedral_angle_3_deg14.027
r_long_range_B_other6.749
r_long_range_B_refined6.748
r_scangle_other5.448
r_dihedral_angle_1_deg5.234
r_mcangle_it3.893
r_mcangle_other3.893
r_scbond_it3.654
r_scbond_other3.649
r_mcbond_it2.845
r_mcbond_other2.84
r_angle_refined_deg1.588
r_angle_other_deg0.884
r_chiral_restr0.098
r_bond_refined_d0.014
r_gen_planes_refined0.008
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 Atoms5009
Nucleic Acid Atoms
Solvent Atoms107
Heterogen Atoms30

Software

Software
Software NamePurpose
REFMACrefinement
iMOSFLMdata reduction
Aimlessdata scaling
PHASERphasing