2VQY

Structure of AAC(6')-Ib in complex with Parmomycin and AcetylCoA.


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION6.75291PROTEIN (10 MG/ML, 20 MM TRIS PH 7.5, 20 MM NACL, 3 MM ACCOA) PRECIPITANT (20% PEG3350, 200 MM CAACETATE, 100 MM NACACODYLATE PH 6.75) SOAK 10 MM PARMOMYCIN GROWN BY VAPOR DIFFUSION UNDER OIL AT 18 DEGREES CELSIUS.
Crystal Properties
Matthews coefficientSolvent content
2.5455.4

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 57.331α = 90
b = 57.331β = 90
c = 147.62γ = 90
Symmetry
Space GroupP 43 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray93IMAGE PLATERIGAKU-MSC RAXIS-IV2006-11-06MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU RUH3R

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
11.828.6799.50.0434.6723603
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)
11.81.996.60.225.44

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 DIFFRACTIONOTHERTHROUGHOUTNONE1.8147.4422389121399.30.1860.1840.217RANDOM18.55
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]
-0.03-0.030.07
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.052
r_dihedral_angle_4_deg14.64
r_dihedral_angle_3_deg12.165
r_dihedral_angle_1_deg5.997
r_scangle_it3.461
r_scbond_it2.213
r_mcangle_it1.563
r_angle_refined_deg1.537
r_mcbond_it0.989
r_nbtor_refined0.306
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.052
r_dihedral_angle_4_deg14.64
r_dihedral_angle_3_deg12.165
r_dihedral_angle_1_deg5.997
r_scangle_it3.461
r_scbond_it2.213
r_mcangle_it1.563
r_angle_refined_deg1.537
r_mcbond_it0.989
r_nbtor_refined0.306
r_symmetry_vdw_refined0.215
r_nbd_refined0.202
r_symmetry_hbond_refined0.158
r_xyhbond_nbd_refined0.151
r_chiral_restr0.093
r_bond_refined_d0.015
r_gen_planes_refined0.006
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_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 Atoms1386
Nucleic Acid Atoms
Solvent Atoms204
Heterogen Atoms95

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling