1GOG

NOVEL THIOETHER BOND REVEALED BY A 1.7 ANGSTROMS CRYSTAL STRUCTURE OF GALACTOSE OXIDASE


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.4549.76

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 98α = 90
b = 89.4β = 117.8
c = 86.7γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray

Refinement

Statistics
Diffraction IDStructure Solution MethodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeMean Isotropic B
X-RAY DIFFRACTION1.910463020.17
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]
RMS Deviations
KeyRefinement Restraint Deviation
p_orthonormal_tor30.6
p_staggered_tor16
p_scangle_it10.785
p_mcangle_it7.749
p_scbond_it7.534
p_mcbond_it5.85
p_planar_tor3.2
p_chiral_restr0.218
p_multtor_nbd0.183
p_singtor_nbd0.181
RMS Deviations
KeyRefinement Restraint Deviation
p_orthonormal_tor30.6
p_staggered_tor16
p_scangle_it10.785
p_mcangle_it7.749
p_scbond_it7.534
p_mcbond_it5.85
p_planar_tor3.2
p_chiral_restr0.218
p_multtor_nbd0.183
p_singtor_nbd0.181
p_xhyhbond_nbd0.164
p_planar_d0.06
p_angle_d0.051
p_bond_d0.019
p_plane_restr0.018
p_angle_deg
p_hb_or_metal_coord
p_xyhbond_nbd
p_transverse_tor
p_special_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4830
Nucleic Acid Atoms
Solvent Atoms310
Heterogen Atoms2

Software

Software
Software NamePurpose
PROLSQrefinement