2Z2B

Deletion 107-116 mutant of dihydroorotase from E. coli


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP627714% PEG 3350, 0.1M MES, 75mM MgCl2, 0.15M KCl, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Crystal Properties
Matthews coefficientSolvent content
2.2545.44

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 52.296α = 90
b = 52.296β = 90
c = 215.995γ = 120
Symmetry
Space GroupP 32 1 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 300 mm CCD2006-04-22MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 23-ID-B0.9793APS23-ID-B

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
11.854095.90.07717.48.2282542825440.6
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)
11.851.992.50.632.661950

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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1XGE1.85402825428254143095.90.193790.191180.24546RANDOM51.878
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]
-0.11-0.05-0.110.16
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.978
r_dihedral_angle_4_deg18.002
r_dihedral_angle_3_deg12.628
r_dihedral_angle_1_deg6.835
r_scangle_it6.227
r_mcangle_it5.193
r_scbond_it4.786
r_mcbond_it4.738
r_mcbond_other1.694
r_angle_refined_deg1.51
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.978
r_dihedral_angle_4_deg18.002
r_dihedral_angle_3_deg12.628
r_dihedral_angle_1_deg6.835
r_scangle_it6.227
r_mcangle_it5.193
r_scbond_it4.786
r_mcbond_it4.738
r_mcbond_other1.694
r_angle_refined_deg1.51
r_angle_other_deg0.873
r_symmetry_vdw_other0.235
r_nbd_refined0.214
r_nbtor_refined0.179
r_symmetry_vdw_refined0.178
r_nbd_other0.175
r_xyhbond_nbd_refined0.143
r_symmetry_hbond_refined0.121
r_metal_ion_refined0.11
r_chiral_restr0.097
r_nbtor_other0.084
r_bond_refined_d0.014
r_gen_planes_refined0.006
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 Atoms2611
Nucleic Acid Atoms
Solvent Atoms136
Heterogen Atoms2

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data collection
HKL-2000data reduction
HKL-2000data scaling
PHASERphasing