1WL5

Human cytosolic acetoacetyl-CoA thiolase


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1WL4CoA complex

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP5295ammonium sulfate, lithium sulfate, pH 5, VAPOR DIFFUSION, SITTING DROP, temperature 295K
Crystal Properties
Matthews coefficientSolvent content
2.9958.79

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 57.85α = 90
b = 109.88β = 90
c = 155.64γ = 90
Symmetry
Space GroupI 2 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCHMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONEMBL/DESY, HAMBURG BEAMLINE X13EMBL/DESY, HAMBURGX13

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Sym 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
12.262098.20.08611.13.42325423254-3-3
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.262.399.30.3683.43.41169

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Cut-off Sigma (F)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTCoA complex2.2620-32325423254116398.380.144320.144320.141710.1942RANDOM32.582
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]
0.72-1.180.46
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.266
r_dihedral_angle_4_deg15.661
r_dihedral_angle_3_deg15.409
r_dihedral_angle_1_deg8.583
r_scangle_it3.726
r_scbond_it2.811
r_mcangle_it2.596
r_mcbond_it2.221
r_angle_refined_deg1.46
r_angle_other_deg0.822
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.266
r_dihedral_angle_4_deg15.661
r_dihedral_angle_3_deg15.409
r_dihedral_angle_1_deg8.583
r_scangle_it3.726
r_scbond_it2.811
r_mcangle_it2.596
r_mcbond_it2.221
r_angle_refined_deg1.46
r_angle_other_deg0.822
r_mcbond_other0.478
r_symmetry_vdw_other0.229
r_nbd_refined0.208
r_nbd_other0.182
r_symmetry_hbond_refined0.173
r_xyhbond_nbd_refined0.167
r_symmetry_vdw_refined0.155
r_nbtor_other0.088
r_chiral_restr0.081
r_bond_refined_d0.015
r_gen_planes_refined0.005
r_bond_other_d0.001
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2872
Nucleic Acid Atoms
Solvent Atoms285
Heterogen Atoms27

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XDSdata scaling
AMoREphasing