5TEI

Structure of human ALDH1A1 with inhibitor CM039


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1EVAPORATION7298PEG3350, sodium chloride, 100mM Bis Tris Buffer, ytterbium chloride, sitting drop
Crystal Properties
Matthews coefficientSolvent content
2.2445.01

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 108.818α = 90
b = 108.818β = 90
c = 82.954γ = 90
Symmetry
Space GroupP 4 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELPSI PILATUS 6M2014-11-16MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 23-ID-D0.98APS23-ID-D

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
12.15098248.527782
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)
12.12.14850.642.98.1

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 REPLACEMENTTHROUGHOUT2.15027780139798.030.181130.178840.22655RANDOM47.96
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]
-1.75-1.753.5
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.753
r_dihedral_angle_4_deg17.749
r_dihedral_angle_3_deg15.099
r_dihedral_angle_1_deg6.654
r_long_range_B_refined5.903
r_long_range_B_other5.9
r_scangle_other4.177
r_scbond_it3.148
r_scbond_other3.147
r_mcangle_it2.815
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.753
r_dihedral_angle_4_deg17.749
r_dihedral_angle_3_deg15.099
r_dihedral_angle_1_deg6.654
r_long_range_B_refined5.903
r_long_range_B_other5.9
r_scangle_other4.177
r_scbond_it3.148
r_scbond_other3.147
r_mcangle_it2.815
r_mcangle_other2.815
r_mcbond_it2.127
r_mcbond_other2.125
r_angle_refined_deg1.685
r_angle_other_deg0.828
r_chiral_restr0.09
r_bond_refined_d0.015
r_gen_planes_refined0.007
r_bond_other_d0.001
r_gen_planes_other0.001
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 Atoms3806
Nucleic Acid Atoms
Solvent Atoms149
Heterogen Atoms73

Software

Software
Software NamePurpose
REFMACrefinement
HKL-3000data scaling