3UQ3

TPR2AB-domain:pHSP90-complex of yeast Sti1


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP8.82930.2 M TMAO, 0.1 M Tris, 20% PEG 2000 MME, pH 8.8, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.9558.35

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 43.191α = 90
b = 62.897β = 95.8
c = 66.842γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDBruker Platinum 1352011-01-14MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODEBRUKER AXS MICROSTAR1.5418

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
12.640990.08215.26181051792422
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)
12.62.797.20.3523.2

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (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 REPLACEMENTTHROUGHOUT1ELR2.6101748054597.710.220270.217190.27854RANDOM39.607
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]
4.041.2-2.25-1.55
RMS Deviations
KeyRefinement Restraint Deviation
r_sphericity_free45.899
r_dihedral_angle_2_deg37.905
r_dihedral_angle_3_deg18.226
r_dihedral_angle_4_deg14.047
r_sphericity_bonded7.633
r_scangle_it5.138
r_dihedral_angle_1_deg4.729
r_scbond_it3.242
r_mcangle_it1.608
r_rigid_bond_restr1.281
RMS Deviations
KeyRefinement Restraint Deviation
r_sphericity_free45.899
r_dihedral_angle_2_deg37.905
r_dihedral_angle_3_deg18.226
r_dihedral_angle_4_deg14.047
r_sphericity_bonded7.633
r_scangle_it5.138
r_dihedral_angle_1_deg4.729
r_scbond_it3.242
r_mcangle_it1.608
r_rigid_bond_restr1.281
r_angle_refined_deg0.979
r_mcbond_it0.915
r_chiral_restr0.082
r_bond_refined_d0.006
r_gen_planes_refined0.003
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
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_mcbond_other
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2132
Nucleic Acid Atoms
Solvent Atoms52
Heterogen Atoms

Software

Software
Software NamePurpose
PROTEUM2data collection
PHASERphasing
REFMACrefinement
PROTEUM2data reduction
PROTEUM2data scaling