1XLZ

Catalytic Domain Of Human Phosphodiesterase 4B In Complex With Filaminast


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP10277ammonium sulfate and lithium sulfate , pH 10.0, VAPOR DIFFUSION, SITTING DROP, temperature 277.0K
Crystal Properties
Matthews coefficientSolvent content
2.4549.71

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 89.539α = 90
b = 94.173β = 90
c = 106.303γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray93CCDADSC QUANTUM 2102003-07-31MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONALS BEAMLINE 8.3.11.1ALS8.3.1

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
12.0670.7199.20.0697.34.75294752947
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)
12.062.11399.90.9521.64.6

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT2.0670.715294752947282999.190.21040.208970.23664RANDOM26.602
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]
-2-0.292.3
RMS Deviations
KeyRefinement Restraint Deviation
r_scangle_it3.267
r_dihedral_angle_1_deg3.031
r_scbond_it2.006
r_angle_refined_deg1.389
r_mcangle_it1.199
r_angle_other_deg0.877
r_mcbond_it0.626
r_symmetry_vdw_other0.317
r_nbd_other0.226
r_nbd_refined0.216
RMS Deviations
KeyRefinement Restraint Deviation
r_scangle_it3.267
r_dihedral_angle_1_deg3.031
r_scbond_it2.006
r_angle_refined_deg1.389
r_mcangle_it1.199
r_angle_other_deg0.877
r_mcbond_it0.626
r_symmetry_vdw_other0.317
r_nbd_other0.226
r_nbd_refined0.216
r_symmetry_hbond_refined0.165
r_xyhbond_nbd_refined0.14
r_chiral_restr0.091
r_nbtor_other0.088
r_symmetry_vdw_refined0.081
r_metal_ion_refined0.032
r_bond_refined_d0.015
r_gen_planes_refined0.006
r_gen_planes_other0.006
r_bond_other_d0.002
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_xyhbond_nbd_other
r_metal_ion_other
r_symmetry_hbond_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms5226
Nucleic Acid Atoms
Solvent Atoms152
Heterogen Atoms46

Software

Software
Software NamePurpose
REFMACrefinement
Blu-Icedata collection
ELVESdata scaling
EPMRphasing