1UOG

Deacetoxycephalosporin C synthase complexed with deacetoxycephalosporin C


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.51.75M AMMONIUM SULPHATE, 5MM 2-OXOGLUTARATE,0.1M HEPESPH7.5, pH 7.50
Crystal Properties
Matthews coefficientSolvent content
2.653

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 106.6α = 90
b = 106.6β = 90
c = 74γ = 120
Symmetry
Space GroupH 3

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCH2001-06-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONMAX II BEAMLINE I711MAX III711

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
11.725.4910.0464.831415
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)
11.71.7699.50.186

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 1RXF1.725.42630713921000.2060.2040.242RANDOM30.95
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]
-0.8-0.4-0.81.21
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg8.432
r_scangle_it7.616
r_scbond_it5.314
r_mcangle_it4.32
r_mcbond_it2.909
r_angle_refined_deg2.365
r_angle_other_deg1.036
r_symmetry_hbond_refined0.774
r_symmetry_vdw_other0.312
r_symmetry_vdw_refined0.271
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg8.432
r_scangle_it7.616
r_scbond_it5.314
r_mcangle_it4.32
r_mcbond_it2.909
r_angle_refined_deg2.365
r_angle_other_deg1.036
r_symmetry_hbond_refined0.774
r_symmetry_vdw_other0.312
r_symmetry_vdw_refined0.271
r_nbd_other0.263
r_xyhbond_nbd_refined0.262
r_nbd_refined0.232
r_metal_ion_refined0.129
r_chiral_restr0.125
r_nbtor_other0.094
r_bond_refined_d0.025
r_gen_planes_refined0.011
r_bond_other_d0.004
r_gen_planes_other0.002
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_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_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 Atoms1994
Nucleic Acid Atoms
Solvent Atoms121
Heterogen Atoms25

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling