1RYI

STRUCTURE OF GLYCINE OXIDASE WITH BOUND INHIBITOR GLYCOLATE


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP8.229110% w/v PEG 1000, 100 mM Imidazole, 200 mM Ca-Acetate, 30 mM Sodium-Glycolate, pH 8.2, VAPOR DIFFUSION, HANGING DROP, temperature 291K
Crystal Properties
Matthews coefficientSolvent content
2.4649.5

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 73.713α = 90
b = 218.765β = 90
c = 217.8γ = 90
Symmetry
Space GroupC 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCH2003-02-28MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSRS BEAMLINE PX9.60.97934SRSPX9.6

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
11.819.92159578159578
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
1.81.996.5

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMIRTHROUGHOUT1.819.92159578151571800698.310.178810.176970.21399RANDOM25.85
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
r_scangle_it7.174
r_dihedral_angle_1_deg6.28
r_scbond_it4.876
r_mcangle_it3.122
r_mcbond_it1.889
r_angle_refined_deg1.32
r_angle_other_deg0.831
r_symmetry_vdw_other0.263
r_nbd_other0.236
r_nbd_refined0.191
RMS Deviations
KeyRefinement Restraint Deviation
r_scangle_it7.174
r_dihedral_angle_1_deg6.28
r_scbond_it4.876
r_mcangle_it3.122
r_mcbond_it1.889
r_angle_refined_deg1.32
r_angle_other_deg0.831
r_symmetry_vdw_other0.263
r_nbd_other0.236
r_nbd_refined0.191
r_symmetry_hbond_refined0.19
r_xyhbond_nbd_refined0.156
r_symmetry_vdw_refined0.121
r_chiral_restr0.081
r_nbtor_other0.08
r_bond_refined_d0.011
r_gen_planes_other0.007
r_gen_planes_refined0.006
r_bond_other_d0.002
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms11442
Nucleic Acid Atoms
Solvent Atoms1046
Heterogen Atoms232

Software

Software
Software NamePurpose
MAR345data collection
XDSdata reduction
SOLVEphasing
REFMACrefinement
XDSdata scaling