4UWX

Structure of liprin-alpha3 in complex with mDia1 Diaphanous- inhibitory domain


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1Z2CPDB ENTRY 1Z2C

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
180.2 M NACL, 0.1 M TRIS/HCL PH 8.0, 20% PEG6000
Crystal Properties
Matthews coefficientSolvent content
2.6854

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 121.09α = 90
b = 49.381β = 97.86
c = 106.37γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 2MMIRRORS TOROIDAL FOCUSSING2013-12-20MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X06DASLSX06DA

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
11.65105.3799.70.079.373.1375030223.1
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)
11.651.6699.90.731.333.24

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Cut-off Sigma (F)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 1Z2C1.6532.317275028377799.6670.1770.17550.2101RANDOM26.92
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]
-0.064-0.1362.16-2
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.109
r_dihedral_angle_4_deg19.444
r_dihedral_angle_3_deg13.749
r_scbond_it8.871
r_scangle_it8.458
r_dihedral_angle_1_deg5.22
r_mcangle_it4.505
r_mcbond_it2.967
r_angle_refined_deg2.005
r_angle_other_deg1.316
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.109
r_dihedral_angle_4_deg19.444
r_dihedral_angle_3_deg13.749
r_scbond_it8.871
r_scangle_it8.458
r_dihedral_angle_1_deg5.22
r_mcangle_it4.505
r_mcbond_it2.967
r_angle_refined_deg2.005
r_angle_other_deg1.316
r_mcbond_other0.751
r_nbd_refined0.308
r_nbd_other0.295
r_xyhbond_nbd_refined0.195
r_nbtor_refined0.183
r_chiral_restr0.111
r_bond_refined_d0.022
r_gen_planes_refined0.011
r_bond_other_d0.007
r_gen_planes_other0.005
r_nbtor_other
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_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3926
Nucleic Acid Atoms
Solvent Atoms393
Heterogen Atoms18

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
TRUNCATEdata scaling
PHASERphasing