1WRR

Urate oxidase from aspergillus flavus complexed with 5-amino 6-nitro uracil


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP82918.5MG/ML PROTEIN, 0.2MG/ML DIAMINOURACIL, 5-7%(W/V) PEG 8000, 100MM TRIS/HCL, pH 8.00, VAPOR DIFFUSION, SITTING DROP, temperature 291K
Crystal Properties
Matthews coefficientSolvent content
2.855.8

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 80.385α = 90
b = 96.469β = 90
c = 106.131γ = 90
Symmetry
Space GroupI 2 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray283IMAGE PLATEMARRESEARCHcurvated mirrors2003-10-25MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONLURE BEAMLINE DW320.972LUREDW32

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Sym 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
11.643599.90.03717.864855428.5
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.641.681000.28510.3

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 DIFFRACTIONSIR under pressure of noble gazTHROUGHOUT1.64284558750980.16970.167980.18518RANDOM21.976
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]
1.5-0.63-0.88
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.562
r_dihedral_angle_3_deg12.43
r_dihedral_angle_4_deg9.961
r_scangle_it6.834
r_dihedral_angle_1_deg5.445
r_scbond_it4.587
r_mcangle_it2.062
r_mcbond_it1.627
r_angle_refined_deg1.407
r_nbtor_refined0.306
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.562
r_dihedral_angle_3_deg12.43
r_dihedral_angle_4_deg9.961
r_scangle_it6.834
r_dihedral_angle_1_deg5.445
r_scbond_it4.587
r_mcangle_it2.062
r_mcbond_it1.627
r_angle_refined_deg1.407
r_nbtor_refined0.306
r_nbd_refined0.201
r_symmetry_hbond_refined0.187
r_symmetry_vdw_refined0.166
r_xyhbond_nbd_refined0.131
r_chiral_restr0.11
r_bond_refined_d0.014
r_gen_planes_refined0.006
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_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 Atoms2362
Nucleic Acid Atoms
Solvent Atoms215
Heterogen Atoms12

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
REFMACrefinement
SHARPphasing