6NS5

Crystal structure of fungal lipoxygenase from Fusarium graminearum. Second C2 crystal form.


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP8.229522% PEG3350, 0.3 M ammonium acetate, 0.1 M Tris
Crystal Properties
Matthews coefficientSolvent content
2.0540.05

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 123.365α = 90
b = 113.671β = 90.25
c = 99.437γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS EIGER X 16MMIRRORS2016-12-12MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 24-ID-E0.97918APS24-ID-E

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)Rpim I (All)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
12.7983.591000.0760.9928.63.83386441.7
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Rpim I (All)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.792.941000.4280.5811.93.6

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 REPLACEMENTTHROUGHOUTPDB entry 3RDE2.7964.0832762108998.770.17680.174810.2372RANDOM47.232
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]
-25.46-1.88-23.9849.44
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg40.676
r_dihedral_angle_4_deg18.73
r_dihedral_angle_3_deg17.35
r_dihedral_angle_1_deg6.469
r_long_range_B_refined2.498
r_long_range_B_other2.495
r_angle_refined_deg1.528
r_mcangle_it1.476
r_mcangle_other1.476
r_scangle_other1.218
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg40.676
r_dihedral_angle_4_deg18.73
r_dihedral_angle_3_deg17.35
r_dihedral_angle_1_deg6.469
r_long_range_B_refined2.498
r_long_range_B_other2.495
r_angle_refined_deg1.528
r_mcangle_it1.476
r_mcangle_other1.476
r_scangle_other1.218
r_angle_other_deg1.031
r_mcbond_it0.848
r_mcbond_other0.848
r_scbond_it0.767
r_scbond_other0.767
r_chiral_restr0.082
r_bond_refined_d0.012
r_gen_planes_refined0.007
r_bond_other_d0.004
r_gen_planes_other0.004
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 Atoms10587
Nucleic Acid Atoms
Solvent Atoms20
Heterogen Atoms2

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
SCALAdata scaling
MOLREPphasing