1SZ1

Mechanism of CCA-adding enzymes specificity revealed by crystal structures of ternary complexes


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7277(NH4)2SO4, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Crystal Properties
Matthews coefficientSolvent content
84

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 218.403α = 90
b = 218.403β = 90
c = 170.263γ = 120
Symmetry
Space GroupP 3 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONCHESS BEAMLINE A1CHESSA1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (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
16.21500.1020.10212.210111
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
16.2197.61.5

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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTpdb entry 1R896.2144.72101115741000.361310.360230.37962RANDOM101.709
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]
-0.48-0.24-0.480.73
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.188
r_dihedral_angle_3_deg16.385
r_dihedral_angle_4_deg15.002
r_dihedral_angle_1_deg4.969
r_angle_refined_deg1.378
r_scangle_it0.847
r_scbond_it0.773
r_symmetry_vdw_refined0.321
r_nbtor_refined0.301
r_nbd_refined0.221
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.188
r_dihedral_angle_3_deg16.385
r_dihedral_angle_4_deg15.002
r_dihedral_angle_1_deg4.969
r_angle_refined_deg1.378
r_scangle_it0.847
r_scbond_it0.773
r_symmetry_vdw_refined0.321
r_nbtor_refined0.301
r_nbd_refined0.221
r_symmetry_hbond_refined0.209
r_xyhbond_nbd_refined0.167
r_chiral_restr0.129
r_mcangle_it0.015
r_gen_planes_refined0.012
r_bond_refined_d0.011
r_mcbond_it0.007
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms7260
Nucleic Acid Atoms3296
Solvent Atoms
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
SCALEPACKdata scaling
AMoREphasing