2O1F

Natural Occuring Mutation of Human ABO(H) galactosyltransferase: GTB/M214R


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.5291ADA, manganese chloride, ammonium sulfate, MPD, glycerol, PEG 4000, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K
Crystal Properties
Matthews coefficientSolvent content
2.2946.31

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 52.52α = 90
b = 149.67β = 90
c = 79.74γ = 90
Symmetry
Space GroupC 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray113IMAGE PLATERIGAKU RAXIS IVOsmic "Blue" confocal X-ray mirrors with power level of 30 watts2006-01-30MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU

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
11.992097.80.05912.64.762198021496
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)
11.992.0699.70.2984.74.56

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 REPLACEMENTTHROUGHOUT1lz71.992020392110297.760.1870.184460.23576RANDOM28.673
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]
-0.360.090.27
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.928
r_dihedral_angle_4_deg18.188
r_dihedral_angle_3_deg14.91
r_dihedral_angle_1_deg6.719
r_scangle_it4.174
r_scbond_it2.845
r_mcangle_it1.749
r_angle_refined_deg1.642
r_mcbond_it1.21
r_metal_ion_refined1.109
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.928
r_dihedral_angle_4_deg18.188
r_dihedral_angle_3_deg14.91
r_dihedral_angle_1_deg6.719
r_scangle_it4.174
r_scbond_it2.845
r_mcangle_it1.749
r_angle_refined_deg1.642
r_mcbond_it1.21
r_metal_ion_refined1.109
r_nbtor_refined0.306
r_nbd_refined0.206
r_symmetry_vdw_refined0.206
r_xyhbond_nbd_refined0.164
r_symmetry_hbond_refined0.158
r_chiral_restr0.12
r_bond_refined_d0.022
r_gen_planes_refined0.008
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_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 Atoms2163
Nucleic Acid Atoms
Solvent Atoms180
Heterogen Atoms3

Software

Software
Software NamePurpose
REFMACrefinement
CrystalCleardata collection
CrystalCleardata reduction
CrystalCleardata scaling
CCP4phasing