2QBW

The crystal structure of PDZ-Fibronectin fusion protein


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP92931M (NH4)2HPO4, 0.1M Tris-HCl, pH 9, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.9858.66

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 54.818α = 90
b = 79.35β = 90
c = 119.842γ = 90
Symmetry
Space GroupI 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 300 mm CCD2007-06-07MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 23-ID-D0.9793APS23-ID-D

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
11.85094.30.11218.764.323897
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)
1.81.86970.4235.784.1

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 REPLACEMENTTHROUGHOUT1.82022043116394.20.169710.167870.2047RANDOM18.336
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]
-1.072.43-1.35
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.378
r_dihedral_angle_4_deg20.188
r_dihedral_angle_3_deg12.186
r_dihedral_angle_1_deg7.418
r_scangle_it4.376
r_scbond_it3.495
r_mcbond_it2.158
r_mcangle_it1.962
r_angle_refined_deg1.46
r_angle_other_deg0.803
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.378
r_dihedral_angle_4_deg20.188
r_dihedral_angle_3_deg12.186
r_dihedral_angle_1_deg7.418
r_scangle_it4.376
r_scbond_it3.495
r_mcbond_it2.158
r_mcangle_it1.962
r_angle_refined_deg1.46
r_angle_other_deg0.803
r_mcbond_other0.251
r_symmetry_vdw_other0.231
r_nbd_other0.206
r_nbd_refined0.192
r_nbtor_refined0.183
r_symmetry_hbond_refined0.165
r_xyhbond_nbd_refined0.142
r_symmetry_vdw_refined0.119
r_chiral_restr0.092
r_nbtor_other0.087
r_bond_refined_d0.014
r_gen_planes_refined0.006
r_bond_other_d0.005
r_gen_planes_other0.001
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1527
Nucleic Acid Atoms
Solvent Atoms214
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data collection
HKL-2000data reduction
HKL-2000data scaling
MOLREPphasing