7AWV

Azoreductase (AzoRo) from Rhodococcus opacus 1CP


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP5.529216-20% of isopropanol, 12-16% PEG4000 and 0.1M of sodium acetate
Crystal Properties
Matthews coefficientSolvent content
2.5551.7

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 140.652α = 90
b = 140.652β = 90
c = 40.568γ = 120
Symmetry
Space GroupP 62

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS3 6M2019-08-22MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONPETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)0.9763PETRA III, EMBL c/o DESYP13 (MX1)

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)Rpim I (All)CC (Half)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
12.270.4399.870.1330.1480.0630.99710.75.62371039.87
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)Rpim I (All)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.22.281001.6541.840.7950.535.3

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-WorkR-FreeMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTFREE R-VALUEhomology model2.270.3323709122199.9030.2180.21610.261153.42
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]
-0.118-0.059-0.1180.382
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg29.203
r_dihedral_angle_4_deg18.087
r_dihedral_angle_3_deg15.853
r_dihedral_angle_1_deg6.58
r_lrange_it5.53
r_lrange_other5.516
r_scangle_it2.772
r_scangle_other2.772
r_mcangle_other2.31
r_mcangle_it2.309
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg29.203
r_dihedral_angle_4_deg18.087
r_dihedral_angle_3_deg15.853
r_dihedral_angle_1_deg6.58
r_lrange_it5.53
r_lrange_other5.516
r_scangle_it2.772
r_scangle_other2.772
r_mcangle_other2.31
r_mcangle_it2.309
r_scbond_it1.746
r_scbond_other1.746
r_angle_refined_deg1.731
r_mcbond_it1.47
r_mcbond_other1.468
r_angle_other_deg1.335
r_nbd_refined0.186
r_symmetry_nbd_refined0.16
r_nbd_other0.157
r_symmetry_nbd_other0.154
r_nbtor_refined0.149
r_ncsr_local_group_10.141
r_symmetry_xyhbond_nbd_refined0.136
r_xyhbond_nbd_refined0.119
r_chiral_restr0.095
r_symmetry_nbtor_other0.073
r_bond_refined_d0.011
r_gen_planes_refined0.01
r_bond_other_d0.003
r_gen_planes_other0.003
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3119
Nucleic Acid Atoms
Solvent Atoms118
Heterogen Atoms90

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
Aimlessdata scaling
MOLREPphasing