1MNQ

Thioesterase Domain of Picromycin Polyketide Synthase (PICS TE), pH 8.4


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP8.429830% PEG 4000, 100 mM Tris, 2 mM DTT, 100 mM lithium sulfate, pH 8.4, VAPOR DIFFUSION, SITTING DROP at 298K
Crystal Properties
Matthews coefficientSolvent content
2.8356.2

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 59.016α = 90
b = 106.224β = 90
c = 114.356γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray190CCDADSC QUANTUM 4double crystals2001-11-23MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRL BEAMLINE BL9-21.000SSRLBL9-2

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
12.2301000.10314.613.8353461
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)
2.22.241000.6482.2

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 REPLACEMENTTHROUGHOUT2.2303534435344185899.920.2210.221150.219660.24834RANDOM18.323
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]
0.83-0.950.11
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_3_deg21.812
r_scangle_it4.455
r_dihedral_angle_1_deg3.881
r_scbond_it2.829
p_angle_deg1.741
p_angle_d1.741
r_angle_refined_deg1.741
r_mcangle_it1.524
r_mcbond_it0.845
r_nbd_refined0.322
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_3_deg21.812
r_scangle_it4.455
r_dihedral_angle_1_deg3.881
r_scbond_it2.829
p_angle_deg1.741
p_angle_d1.741
r_angle_refined_deg1.741
r_mcangle_it1.524
r_mcbond_it0.845
r_nbd_refined0.322
r_symmetry_vdw_refined0.292
r_xyhbond_nbd_refined0.289
r_symmetry_hbond_refined0.214
r_chiral_restr0.128
p_bond_d0.017
r_bond_refined_d0.017
r_gen_planes_refined0.007
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_symmetry_vdw_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 Atoms4183
Nucleic Acid Atoms
Solvent Atoms340
Heterogen Atoms

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
CNSrefinement
REFMACrefinement
CNSphasing