3GDQ

Crystal structure of the human 70kDa heat shock protein 1-like ATPase domain in complex with ADP and inorganic phosphate


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1BA0PDB entry 1BA0

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP8.527726% PEG monomethyl ether 2000, 0.1M Tris, 0.2M trimethylamine n-oxide, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Crystal Properties
Matthews coefficientSolvent content
2.6854.17

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 70.07α = 90
b = 70.7β = 90
c = 97.5γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray77CCDADSC QUANTUM 3152008-12-12MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I030.98DiamondI03

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
11.8254542345400
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.81.85

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 REPLACEMENTTHROUGHOUTPDB entry 1BA01.823.834285622551000.172240.170710.20249RANDOM15.614
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]
0.01-0.01
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.758
r_dihedral_angle_4_deg20.295
r_dihedral_angle_3_deg12.207
r_dihedral_angle_1_deg5.085
r_scangle_it3.849
r_scbond_it2.287
r_mcangle_it1.472
r_angle_refined_deg1.367
r_angle_other_deg0.856
r_mcbond_it0.792
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.758
r_dihedral_angle_4_deg20.295
r_dihedral_angle_3_deg12.207
r_dihedral_angle_1_deg5.085
r_scangle_it3.849
r_scbond_it2.287
r_mcangle_it1.472
r_angle_refined_deg1.367
r_angle_other_deg0.856
r_mcbond_it0.792
r_mcbond_other0.194
r_chiral_restr0.081
r_bond_refined_d0.012
r_gen_planes_refined0.006
r_bond_other_d0.001
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2898
Nucleic Acid Atoms
Solvent Atoms309
Heterogen Atoms39

Software

Software
Software NamePurpose
MOLREPphasing
REFMACrefinement
XSCALEdata scaling