2JJC | pdb_00002jjc

Hsp90 alpha ATPase domain with bound small molecule fragment


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1YERPDB ENTRY 1YER

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16.80.1M SODIUM CACODYLATE PH 6.8 0.2M MAGNESIUM CHLORIDE 20%(W/V) MPEG 2000
Crystal Properties
Matthews coefficientSolvent content
2.9659

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 65.267α = 90
b = 89.019β = 90
c = 99.531γ = 90
Symmetry
Space GroupI 2 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray1002004-09-30MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU RU300

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
11.9536950.053.719531
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)
11.952.01900.165.2

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-Work (Depositor)R-Work (DCC)R-Free (Depositor)R-Free (DCC)R-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 1YER1.9536.1619531101495.50.180.1780.190.2170.22RANDOM17.19
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]
-0.850.40.45
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.839
r_dihedral_angle_4_deg15.887
r_dihedral_angle_3_deg11.348
r_dihedral_angle_1_deg5.542
r_angle_refined_deg1.092
r_angle_other_deg0.818
r_nbd_refined0.2
r_symmetry_vdw_other0.181
r_nbd_other0.18
r_symmetry_hbond_refined0.178
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1627
Nucleic Acid Atoms
Solvent Atoms292
Heterogen Atoms11

Software

Software
Software NamePurpose
REFMACrefinement
CrystalCleardata reduction
CrystalCleardata scaling
C-SEARCHphasing