1M1T

Biosynthetic thiolase, Q64A mutant


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6295lithium sulphate, ammonium sulphate, pH 6.0, VAPOR DIFFUSION, SITTING DROP at 295K, VAPOR DIFFUSION, HANGING DROP
Crystal Properties
Matthews coefficientSolvent content
3.0559.67

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 84.47α = 90
b = 78.953β = 92.55
c = 148.291γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCH2002-09-22MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONMAX II BEAMLINE I7110.9800MAX III711

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
11.945097.50.182.8140702140702-322.9
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)
11.94293.50.2832.92.211758

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)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 REPLACEMENTTHROUGHOUTPDB ENTRY 1DLU1.9420140595140595635597.490.201280.201280.19920.24452COPIED FROM PDB ENTRY 1DLU, MISSING RESOLUTION RANGE COMPLETED RANDOMLY10.808
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]
-0.44-0.71-1.842.21
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg6.563
r_scangle_it4.407
r_scbond_it3.195
r_mcangle_it3.037
r_mcbond_it2.313
r_angle_refined_deg1.774
r_angle_other_deg0.985
r_symmetry_vdw_other0.284
r_nbd_other0.271
r_symmetry_vdw_refined0.256
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg6.563
r_scangle_it4.407
r_scbond_it3.195
r_mcangle_it3.037
r_mcbond_it2.313
r_angle_refined_deg1.774
r_angle_other_deg0.985
r_symmetry_vdw_other0.284
r_nbd_other0.271
r_symmetry_vdw_refined0.256
r_nbd_refined0.232
r_xyhbond_nbd_refined0.225
r_symmetry_hbond_refined0.224
r_chiral_restr0.11
r_nbtor_other0.09
r_bond_refined_d0.02
r_gen_planes_refined0.008
r_bond_other_d0.003
r_gen_planes_other0.002
r_dihedral_angle_2_deg
r_xyhbond_nbd_other
r_symmetry_hbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms11316
Nucleic Acid Atoms
Solvent Atoms1177
Heterogen Atoms44

Software

Software
Software NamePurpose
XDSdata scaling
XDSdata reduction
REFMACrefinement