3H5C

X-Ray Structure of Protein Z-Protein Z Inhibitor Complex


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP8.529515-17% PEG 3350, 0.2M bis-tris-propane, 0.045M potassium thiocyanate, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 295.0K
Crystal Properties
Matthews coefficientSolvent content
4.0669.69

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 119.934α = 90
b = 119.934β = 90
c = 347.672γ = 120
Symmetry
Space GroupP 65 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 300 mm CCD2008-11-02MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 22-ID1.0APS22-ID

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
13.265094.70.08917.16.324802234872
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)
3.263.4685.90.483.75.3

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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT3.2644.5821784170397.80.2060.2010.269RANDOM78.38
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]
-1.94-0.97-1.942.92
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.578
r_dihedral_angle_3_deg23.285
r_dihedral_angle_4_deg21.122
r_dihedral_angle_1_deg8.208
r_rigid_bond_restr7.272
r_sphericity_free6.996
r_scangle_it6.601
r_scbond_it6.577
r_sphericity_bonded3.317
r_mcangle_it3.313
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.578
r_dihedral_angle_3_deg23.285
r_dihedral_angle_4_deg21.122
r_dihedral_angle_1_deg8.208
r_rigid_bond_restr7.272
r_sphericity_free6.996
r_scangle_it6.601
r_scbond_it6.577
r_sphericity_bonded3.317
r_mcangle_it3.313
r_angle_refined_deg2.367
r_mcbond_it1.911
r_nbtor_refined0.344
r_symmetry_hbond_refined0.334
r_nbd_refined0.304
r_symmetry_vdw_refined0.243
r_xyhbond_nbd_refined0.2
r_chiral_restr0.149
r_bond_refined_d0.023
r_gen_planes_refined0.006
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms5243
Nucleic Acid Atoms
Solvent Atoms19
Heterogen Atoms95

Software

Software
Software NamePurpose
XDSdata scaling
PHASERphasing
REFMACrefinement
XDSdata reduction