2YCI

methyltransferase native


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.9958.88

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 64.009α = 90
b = 64.009β = 90
c = 176.178γ = 90
Symmetry
Space GroupP 43 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 225 mm CCDMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONBESSY BEAMLINE 14.2BESSY14.2

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
11.7810099.40.037358902
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)
11.781.8399.70.562.796.7

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 REPLACEMENTTHROUGHOUT1.7819.23409317951000.192810.190660.23357RANDOM27.099
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]
1.491.49-2.98
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg30.425
r_dihedral_angle_4_deg20.478
r_dihedral_angle_3_deg15.857
r_scangle_it9.182
r_dihedral_angle_1_deg8.095
r_scbond_it6.474
r_mcangle_it4.427
r_mcbond_it3.222
r_angle_refined_deg1.726
r_mcbond_other1.208
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg30.425
r_dihedral_angle_4_deg20.478
r_dihedral_angle_3_deg15.857
r_scangle_it9.182
r_dihedral_angle_1_deg8.095
r_scbond_it6.474
r_mcangle_it4.427
r_mcbond_it3.222
r_angle_refined_deg1.726
r_mcbond_other1.208
r_angle_other_deg0.929
r_chiral_restr0.141
r_gen_planes_refined0.026
r_bond_refined_d0.02
r_gen_planes_other0.002
r_bond_other_d0.001
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_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 Atoms2107
Nucleic Acid Atoms
Solvent Atoms224
Heterogen Atoms15

Software

Software
Software NamePurpose
REFMACrefinement
PHASERphasing