2EG8

The crystal structure of E. coli dihydroorotase complexed with 5-fluoroorotic acid


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.527715-20% PEG 3350, 0.1M MES, 75mM MgCl2, 150mM KCl, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Crystal Properties
Matthews coefficientSolvent content
2.3948.53

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 51.515α = 90
b = 79.708β = 90
c = 180.611γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMAR scanner 345 mm platemirrors2003-05-16MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU RU2001.5418

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
12.24094.70.08612.84.33870036648232.8
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)
12.22.25789.60.343.32.82394

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (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 DIFFRACTIONRefinementTHROUGHOUTPDB entry 1XGE2.2403870036648183894.70.173590.170710.22694RANDOM42.044
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]
2.032.69-4.72
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.431
r_dihedral_angle_4_deg16.972
r_dihedral_angle_3_deg14.041
r_scangle_it9.042
r_scbond_it7.28
r_dihedral_angle_1_deg6.48
r_mcangle_it5.283
r_mcbond_it4.614
r_mcbond_other1.53
r_angle_refined_deg1.357
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.431
r_dihedral_angle_4_deg16.972
r_dihedral_angle_3_deg14.041
r_scangle_it9.042
r_scbond_it7.28
r_dihedral_angle_1_deg6.48
r_mcangle_it5.283
r_mcbond_it4.614
r_mcbond_other1.53
r_angle_refined_deg1.357
r_angle_other_deg0.812
r_symmetry_hbond_refined0.21
r_nbd_refined0.207
r_symmetry_vdw_other0.193
r_nbd_other0.18
r_nbtor_refined0.174
r_xyhbond_nbd_refined0.141
r_symmetry_vdw_refined0.095
r_metal_ion_refined0.09
r_nbtor_other0.082
r_chiral_restr0.076
r_bond_refined_d0.012
r_gen_planes_refined0.005
r_bond_other_d0.001
r_gen_planes_other0.001
r_xyhbond_nbd_other
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms5339
Nucleic Acid Atoms
Solvent Atoms336
Heterogen Atoms28

Software

Software
Software NamePurpose
REFMACrefinement
MAR345dtbdata collection
DENZOdata reduction
SCALEPACKdata scaling