4ZK3

Psoriasis pathogenesis - Pso p27 constitute a compact structure forming large aggregates. Low pH structure


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP4.529827% PEGMME 2K, 0.1 M Na acetate pH 4.5
Crystal Properties
Matthews coefficientSolvent content
2.857

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 53.161α = 90
b = 68.843β = 90
c = 104.26γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELPSI PILATUS 6M2014-05-07MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID23-20.87260ESRFID23-2

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
1257.451000.07814.96.62661226612
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)
122.051000.6012.66.2

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 DIFFRACTIONTHROUGHOUT257.4525217134499.970.184150.181140.2437RANDOM34.275
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]
0.730.23-0.95
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.676
r_dihedral_angle_4_deg20.506
r_dihedral_angle_3_deg16.315
r_long_range_B_refined7.705
r_long_range_B_other7.676
r_dihedral_angle_1_deg6.634
r_scangle_other5.903
r_mcangle_it4.007
r_mcangle_other4.006
r_scbond_it3.769
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.676
r_dihedral_angle_4_deg20.506
r_dihedral_angle_3_deg16.315
r_long_range_B_refined7.705
r_long_range_B_other7.676
r_dihedral_angle_1_deg6.634
r_scangle_other5.903
r_mcangle_it4.007
r_mcangle_other4.006
r_scbond_it3.769
r_scbond_other3.769
r_mcbond_it2.817
r_mcbond_other2.816
r_angle_refined_deg1.819
r_angle_other_deg0.833
r_chiral_restr0.105
r_bond_refined_d0.018
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 Atoms2974
Nucleic Acid Atoms
Solvent Atoms187
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
Aimlessdata scaling
MOLREPphasing