2D5I

The crystal structure of AzoR (Azo Reductase) from Escherichia coli


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.8156.23

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 94.63α = 90
b = 94.63β = 90
c = 54.12γ = 90
Symmetry
Space GroupP 4 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-rayCCDADSC QUANTUM 4MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONPHOTON FACTORY BEAMLINE BL-6APhoton FactoryBL-6A

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
12.267.4212145

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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT2.267.421152360193.240.170.168220.20507RANDOM28.31
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]
-1.15-1.152.3
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg6.677
r_scangle_it5.229
r_scbond_it3.227
r_mcangle_it2.565
r_angle_refined_deg2.175
r_mcbond_it1.499
r_angle_other_deg1.007
r_symmetry_vdw_other0.259
r_nbd_other0.256
r_nbd_refined0.213
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg6.677
r_scangle_it5.229
r_scbond_it3.227
r_mcangle_it2.565
r_angle_refined_deg2.175
r_mcbond_it1.499
r_angle_other_deg1.007
r_symmetry_vdw_other0.259
r_nbd_other0.256
r_nbd_refined0.213
r_symmetry_hbond_refined0.159
r_symmetry_vdw_refined0.148
r_chiral_restr0.145
r_xyhbond_nbd_refined0.133
r_nbtor_other0.092
r_bond_refined_d0.031
r_gen_planes_refined0.011
r_gen_planes_other0.004
r_bond_other_d0.002
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1520
Nucleic Acid Atoms
Solvent Atoms66
Heterogen Atoms43

Software

Software
Software NamePurpose
REFMACrefinement