1M4S

Biosynthetic thiolase, Cys89 acetylated, unliganded form


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP5293lithium sulphate, ammonium sulphate, pH 5.0, VAPOR DIFFUSION, SITTING DROP at 293K
Crystal Properties
Matthews coefficientSolvent content
3.0659.76

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 84.404α = 90
b = 79.275β = 92.21
c = 148.479γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCH2001-09-22MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONMAX II BEAMLINE I7111.09785MAX 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
11.875097.90.0929.53.3158418158418-324
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)
11.871.9590.10.3543.22.617066

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Cut-off Sigma (I)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 REPLACEMENTTHROUGHOUT1DLU1.8720-3158300158300718797.970.20780.20780.205910.24725COPIED FROM 1DLU, MISSING RESOLUTION RANGE COMPLETED RANDOMLY12.727
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]
0.08-0.86-0.680.53
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg6.436
r_scangle_it4.108
r_scbond_it2.983
r_mcangle_it2.94
r_mcbond_it2.277
r_angle_refined_deg1.51
r_angle_other_deg0.885
r_symmetry_vdw_other0.296
r_nbd_other0.246
r_symmetry_hbond_refined0.237
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg6.436
r_scangle_it4.108
r_scbond_it2.983
r_mcangle_it2.94
r_mcbond_it2.277
r_angle_refined_deg1.51
r_angle_other_deg0.885
r_symmetry_vdw_other0.296
r_nbd_other0.246
r_symmetry_hbond_refined0.237
r_nbd_refined0.215
r_xyhbond_nbd_refined0.208
r_symmetry_vdw_refined0.178
r_chiral_restr0.096
r_nbtor_other0.087
r_bond_refined_d0.016
r_gen_planes_refined0.006
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 Atoms11344
Nucleic Acid Atoms
Solvent Atoms1094
Heterogen Atoms44

Software

Software
Software NamePurpose
XDSdata scaling
XDSdata reduction
REFMACrefinement