1ZVZ

Vinculin Head (0-258) in Complex with the Talin Rod Residue 820-844


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP293VAPOR DIFFUSION, SITTING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.142

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 36.013α = 90
b = 52.164β = 90
c = 153.841γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 4TOROIDAL ZERODUR MIRROR2005-03-13MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-20.934ESRFID14-2

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
11.83097.70.07816.127873
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)
1.81.8695.40.3462.09

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (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 REPLACEMENTTHROUGHOUTPDB ENTRY 1XWJ1.826.292787325784137597.870.240950.239030.27636RANDOM29.204
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]
-0.23-0.350.57
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.988
r_dihedral_angle_3_deg15.467
r_dihedral_angle_4_deg12.366
r_dihedral_angle_1_deg5.315
r_angle_refined_deg1.097
r_angle_other_deg0.878
r_scangle_it0.625
r_scbond_it0.419
r_mcangle_it0.28
r_mcbond_it0.246
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.988
r_dihedral_angle_3_deg15.467
r_dihedral_angle_4_deg12.366
r_dihedral_angle_1_deg5.315
r_angle_refined_deg1.097
r_angle_other_deg0.878
r_scangle_it0.625
r_scbond_it0.419
r_mcangle_it0.28
r_mcbond_it0.246
r_symmetry_vdw_other0.229
r_nbd_refined0.196
r_nbtor_refined0.162
r_chiral_restr0.157
r_nbd_other0.156
r_symmetry_vdw_refined0.096
r_nbtor_other0.084
r_symmetry_hbond_refined0.082
r_xyhbond_nbd_refined0.081
r_mcbond_other0.03
r_bond_refined_d0.006
r_bond_other_d0.002
r_gen_planes_refined0.002
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2143
Nucleic Acid Atoms
Solvent Atoms251
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
PHASERphasing