2V7G

Crystal Structure of an Engineered Urocanase Tetramer


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1UWLPDB ENTRY 1UWL

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16.610% (W/V) PEG8000, 0.2 M MGAC2, 20% (V/V) GLYCERIN, 0.1 M NA CACODYLATE PH 6.9
Crystal Properties
Matthews coefficientSolvent content
2.347

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 68.068α = 90
b = 154.316β = 90
c = 216.391γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARREASEARCH2004-11-01MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X06SASLSX06SA

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
1228.8970.0914.76.31497936.6
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)
122.06900.336.65.9

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 1UWL228.8114829314981000.1560.1560.181RANDOM26.01
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_dihedral_angle_2_deg36.007
r_dihedral_angle_4_deg18.109
r_dihedral_angle_3_deg12.636
r_dihedral_angle_1_deg5.841
r_scangle_it2.03
r_scbond_it1.289
r_angle_refined_deg1.129
r_mcangle_it0.684
r_mcbond_it0.447
r_nbtor_refined0.3
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.007
r_dihedral_angle_4_deg18.109
r_dihedral_angle_3_deg12.636
r_dihedral_angle_1_deg5.841
r_scangle_it2.03
r_scbond_it1.289
r_angle_refined_deg1.129
r_mcangle_it0.684
r_mcbond_it0.447
r_nbtor_refined0.3
r_nbd_refined0.189
r_symmetry_vdw_refined0.142
r_symmetry_hbond_refined0.133
r_xyhbond_nbd_refined0.113
r_chiral_restr0.081
r_bond_refined_d0.008
r_gen_planes_refined0.004
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_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 Atoms16960
Nucleic Acid Atoms
Solvent Atoms1310
Heterogen Atoms258

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
PHASERphasing