4AMM

Crystal Structure of the Acyltransferase Domain of the Iterative Polyketide Synthase in Enediyne Biosynthesis Reveals the Molecular Basis of Substrate Specificity


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
18.50.1 M TRIS-CL PH 8.0, 30% PEG 6000
Crystal Properties
Matthews coefficientSolvent content
2.0339.4

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 65.523α = 90
b = 66.099β = 90
c = 85.391γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray287PIXELDECTRIS PILATUS 2M-FCOLLIMATOR2011-04-13MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X06SASLSX06SA

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
11.423.2798.60.089.74.3724391.6
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)
11.44.4395.50.442.53.3

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-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONSADTHROUGHOUTPDB ENTRY 3IM81.422.456874336471000.175620.174110.20379RANDOM21.307
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]
0.080.01-0.09
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg29.241
r_dihedral_angle_4_deg16.71
r_dihedral_angle_3_deg12.035
r_dihedral_angle_1_deg5.659
r_scangle_it5.574
r_scbond_it3.457
r_mcangle_it2.361
r_angle_refined_deg2.194
r_mcbond_it1.458
r_symmetry_vdw_refined0.17
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg29.241
r_dihedral_angle_4_deg16.71
r_dihedral_angle_3_deg12.035
r_dihedral_angle_1_deg5.659
r_scangle_it5.574
r_scbond_it3.457
r_mcangle_it2.361
r_angle_refined_deg2.194
r_mcbond_it1.458
r_symmetry_vdw_refined0.17
r_chiral_restr0.14
r_xyhbond_nbd_refined0.112
r_symmetry_hbond_refined0.089
r_bond_refined_d0.025
r_gen_planes_refined0.012
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2733
Nucleic Acid Atoms
Solvent Atoms330
Heterogen Atoms1

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
MOLREPphasing