2IUQ

CRYSTAL STRUCTURE OF DITHIONITE-REDUCED AROMATIC AMINE DEHYDROGENASE (AADH) FROM ALCALIGENES FAECALIS IN COMPLEX WITH TRYPTAMINE


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 = 71.139α = 90
b = 89.028β = 90.1
c = 80.727γ = 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
11.530910.0813.23.3138957
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)
11.51.56880.423.42.9

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 DIFFRACTIONOTHERTHROUGHOUT1.515138957735791.20.1580.1570.19RANDOM14.83
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]
-0.47-0.58-0.020.48
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.102
r_dihedral_angle_4_deg13.195
r_dihedral_angle_3_deg11.399
r_dihedral_angle_1_deg7.522
r_scangle_it4.874
r_scbond_it3.946
r_mcangle_it2.535
r_mcbond_it2.229
r_angle_refined_deg1.091
r_angle_other_deg0.695
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.102
r_dihedral_angle_4_deg13.195
r_dihedral_angle_3_deg11.399
r_dihedral_angle_1_deg7.522
r_scangle_it4.874
r_scbond_it3.946
r_mcangle_it2.535
r_mcbond_it2.229
r_angle_refined_deg1.091
r_angle_other_deg0.695
r_symmetry_vdw_other0.243
r_symmetry_hbond_refined0.236
r_nbd_refined0.209
r_nbd_other0.204
r_symmetry_vdw_refined0.169
r_xyhbond_nbd_refined0.138
r_nbtor_other0.097
r_chiral_restr0.082
r_bond_refined_d0.012
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 Atoms7332
Nucleic Acid Atoms
Solvent Atoms1308
Heterogen Atoms24

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling