1V0C

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


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION6.75PROTEIN (10 MG/ML, 20 MM TRIS PH 7.5, 20 MM NACL, 3 MM ACCOA) PRECIPITANT (20% PEG3350, 200 MM CALCIUM ACETATE, 100 MM NACACODYLATE PH 6.75) VAPOR DIFFUSION UNDER OIL
Crystal Properties
Matthews coefficientSolvent content
2.6355.4

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 57.399α = 90
b = 57.399β = 90
c = 147.113γ = 90
Symmetry
Space GroupP 43 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray93IMAGE PLATERIGAKU-MSC RAXIS-IV2006-10-09MSINGLE 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
12.236.7999.30.0549.415.713101
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)
12.22.3297.40.131814.1

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 DIFFRACTIONSADTHROUGHOUTNONE2.2147.441245363798.80.1790.1770.225RANDOM19.15
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]
-0.07-0.070.15
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.485
r_dihedral_angle_4_deg19.137
r_dihedral_angle_3_deg11.902
r_dihedral_angle_1_deg5.83
r_scangle_it3.225
r_scbond_it2.075
r_angle_refined_deg1.499
r_mcangle_it1.459
r_mcbond_it0.911
r_nbtor_refined0.304
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.485
r_dihedral_angle_4_deg19.137
r_dihedral_angle_3_deg11.902
r_dihedral_angle_1_deg5.83
r_scangle_it3.225
r_scbond_it2.075
r_angle_refined_deg1.499
r_mcangle_it1.459
r_mcbond_it0.911
r_nbtor_refined0.304
r_nbd_refined0.203
r_symmetry_vdw_refined0.186
r_xyhbond_nbd_refined0.15
r_symmetry_hbond_refined0.111
r_chiral_restr0.085
r_bond_refined_d0.014
r_gen_planes_refined0.005
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 Atoms1382
Nucleic Acid Atoms
Solvent Atoms158
Heterogen Atoms86

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
PHENIXphasing