2IUP

CRYSTAL STRUCTURE OF DITHIONITE-REDUCED AROMATIC AMINE DEHYDROGENASE (AADH) FROM ALCALIGENES FAECALIS


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP6292PEG 2000 MME, AMMONIUM SULPHATE, SODIUM CACODYLATE, PH 6.0, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 292K
Crystal Properties
Matthews coefficientSolvent content
2.541

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 70.96α = 90
b = 89.063β = 90.23
c = 80.802γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCDMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-1ESRFID14-1

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
11.830980.0912.93.491209
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)
11.81.86960.314.13

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 DIFFRACTIONOTHERTHROUGHOUT1.815864874543980.1480.1470.18RANDOM17.43
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]
-0.65-0.940.010.64
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.537
r_dihedral_angle_4_deg12.428
r_dihedral_angle_3_deg12.024
r_dihedral_angle_1_deg7.598
r_scangle_it5.149
r_scbond_it4.238
r_mcangle_it2.674
r_mcbond_it2.439
r_angle_refined_deg1.079
r_angle_other_deg0.693
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.537
r_dihedral_angle_4_deg12.428
r_dihedral_angle_3_deg12.024
r_dihedral_angle_1_deg7.598
r_scangle_it5.149
r_scbond_it4.238
r_mcangle_it2.674
r_mcbond_it2.439
r_angle_refined_deg1.079
r_angle_other_deg0.693
r_symmetry_vdw_other0.273
r_nbd_other0.211
r_nbd_refined0.202
r_symmetry_hbond_refined0.177
r_symmetry_vdw_refined0.157
r_xyhbond_nbd_refined0.148
r_nbtor_other0.097
r_chiral_restr0.08
r_bond_refined_d0.013
r_gen_planes_refined0.007
r_bond_other_d0.002
r_gen_planes_other0.001
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_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 Atoms7335
Nucleic Acid Atoms
Solvent Atoms1173
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling