5AC1

Sheep aldehyde dehydrogenase 1A1 with duocarmycin analog inhibitor


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 4X4LPDB ENTRY 4X4L

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 = 188.336α = 90
b = 80.953β = 118.13
c = 172.331γ = 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
12.149.498.40.188.96.7134836
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)
12.12.1684.90.921.75.8

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 4X4L2.0849.38128092674398.360.230520.228720.26494RANDOM27.807
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]
1.270.05-0.36-0.62
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.286
r_dihedral_angle_4_deg20.393
r_dihedral_angle_3_deg14.501
r_dihedral_angle_1_deg6.389
r_long_range_B_refined5.092
r_long_range_B_other5.053
r_scangle_other3.783
r_mcangle_it2.825
r_mcangle_other2.825
r_scbond_it2.543
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.286
r_dihedral_angle_4_deg20.393
r_dihedral_angle_3_deg14.501
r_dihedral_angle_1_deg6.389
r_long_range_B_refined5.092
r_long_range_B_other5.053
r_scangle_other3.783
r_mcangle_it2.825
r_mcangle_other2.825
r_scbond_it2.543
r_scbond_other2.543
r_mcbond_it2.004
r_mcbond_other2.004
r_angle_refined_deg1.637
r_angle_other_deg1.203
r_chiral_restr0.094
r_bond_refined_d0.015
r_gen_planes_refined0.009
r_bond_other_d0.007
r_gen_planes_other0.006
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_scangle_it
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 Atoms723
Heterogen Atoms268

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
PHASERphasing