6HWO

Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-1335


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 3SL3 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.529324% PEG 3350, 30% Ethylene Glycol, 0.1 M HEPES pH 7.5
Crystal Properties
Matthews coefficientSolvent content
2.6253.1

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 98.465α = 90
b = 110.848β = 90
c = 160.461γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M-F2018-02-16MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I04-10.91587DiamondI04-1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)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
11.9980.191000.0660.0710.0280.99914.16.5120894
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)Rpim I (All)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.992.041000.790.8590.3330.58926.6

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 REPLACEMENTTHROUGHOUT3SL31.9980.19112544595497.940.201080.198190.25539RANDOM43.247
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]
0.76-1.230.48
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.694
r_dihedral_angle_4_deg17.094
r_dihedral_angle_3_deg16.23
r_long_range_B_refined8.936
r_long_range_B_other8.935
r_scangle_other6.605
r_dihedral_angle_1_deg6.269
r_mcangle_it5.206
r_mcangle_other5.206
r_scbond_it4.71
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.694
r_dihedral_angle_4_deg17.094
r_dihedral_angle_3_deg16.23
r_long_range_B_refined8.936
r_long_range_B_other8.935
r_scangle_other6.605
r_dihedral_angle_1_deg6.269
r_mcangle_it5.206
r_mcangle_other5.206
r_scbond_it4.71
r_scbond_other4.709
r_mcbond_it3.896
r_mcbond_other3.896
r_angle_refined_deg1.935
r_angle_other_deg1.115
r_chiral_restr0.132
r_bond_refined_d0.019
r_gen_planes_refined0.009
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
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms10485
Nucleic Acid Atoms
Solvent Atoms590
Heterogen Atoms455

Software

Software
Software NamePurpose
REFMACrefinement
DIALSdata reduction
Aimlessdata scaling
Cootmodel building