3ROD

Methyltransferase


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
125% PEG3350, 0.1 M BIS-TRIS; OR 25- 27% PEG3350, 0.2 M NACL, 0.1M BIS-TRIS OR IMIDAZOLE, PH 5.5 OR 6.5, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 293K
Crystal Properties
Matthews coefficientSolvent content
1.9436.57

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 60.663α = 106.57
b = 61.793β = 103.98
c = 74.342γ = 104.14
Symmetry
Space GroupP 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray200CCDADSC QUANTUM 315MIRRORS2008-03-06MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 19-IDAPS19-ID

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
12.739.6798.70.0910.0919.62.52496057.4
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.72.897.51.92.4

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 2IIP2.7239.67236841272980.2080.2050.264RANDOM36.96
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]
-1.780.090.941.430.751.28
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.634
r_dihedral_angle_4_deg22.878
r_dihedral_angle_3_deg18.776
r_dihedral_angle_1_deg5.332
r_mcangle_it2.224
r_scangle_it1.825
r_angle_refined_deg1.678
r_mcbond_it1.285
r_scbond_it1.183
r_symmetry_vdw_refined0.359
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.634
r_dihedral_angle_4_deg22.878
r_dihedral_angle_3_deg18.776
r_dihedral_angle_1_deg5.332
r_mcangle_it2.224
r_scangle_it1.825
r_angle_refined_deg1.678
r_mcbond_it1.285
r_scbond_it1.183
r_symmetry_vdw_refined0.359
r_symmetry_hbond_refined0.351
r_nbtor_refined0.34
r_nbd_refined0.292
r_xyhbond_nbd_refined0.23
r_chiral_restr0.095
r_bond_refined_d0.017
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms8082
Nucleic Acid Atoms
Solvent Atoms50
Heterogen Atoms140

Software

Software
Software NamePurpose
MOLREPphasing
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling