5ABM

Sheep aldehyde dehydrogenase 1A1


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1277100 MM BIS-TRIS, PH 6.0, 4.5-7% PEG5000, 150=225MM MGCL2, 4DEGREE
Crystal Properties
Matthews coefficientSolvent content
2.6226.2

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 187.985α = 90
b = 80.804β = 117.97
c = 171.408γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M2014-05-23MSINGLE 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
11.751.899.70.1112.66.724960412.6
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)
11.71.7697.30.862.1

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 4X4L1.7151.852370991250599.70.181260.180130.20268RANDOM22.184
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]
1.10.52-0.01-1.05
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.991
r_dihedral_angle_4_deg17.276
r_dihedral_angle_3_deg13.731
r_dihedral_angle_1_deg6.557
r_angle_refined_deg1.81
r_scbond_it1.507
r_angle_other_deg1.311
r_mcangle_it1.124
r_mcbond_it0.751
r_mcbond_other0.751
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.991
r_dihedral_angle_4_deg17.276
r_dihedral_angle_3_deg13.731
r_dihedral_angle_1_deg6.557
r_angle_refined_deg1.81
r_scbond_it1.507
r_angle_other_deg1.311
r_mcangle_it1.124
r_mcbond_it0.751
r_mcbond_other0.751
r_chiral_restr0.118
r_bond_refined_d0.018
r_gen_planes_refined0.011
r_bond_other_d0.007
r_gen_planes_other0.005
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcangle_other
r_scbond_other
r_scangle_it
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 Atoms15225
Nucleic Acid Atoms
Solvent Atoms1340
Heterogen Atoms180

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
PHASERphasing