5YX4 | pdb_00005yx4

Isoliquiritigenin-complexed Chalcone isomerase (S189A) from the Antarctic vascular plant Deschampsia Antarctica (DaCHI1)


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP8.22930.076 M sodium phosphate dibasic, 1.152 M potassium phosphate dibasic (pH 8.2)
Crystal Properties
Matthews coefficientSolvent content
3.8768.19

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 83.221α = 90
b = 83.221β = 90
c = 93.127γ = 120
Symmetry
Space GroupP 32 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray200CCDADSC QUANTUM 315r2016-10-10MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONPAL/PLS BEAMLINE 5C (4A)0.97950PAL/PLS5C (4A)

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
12.15099.540.48.922153
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.12.14

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-Work (Depositor)R-Work (DCC)R-Free (Depositor)R-Free (DCC)R-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONTHROUGHOUT2.141.6120971115499.420.190730.188690.20.226020.24RANDOM54.014
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]
0.01
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.149
r_dihedral_angle_3_deg15.973
r_dihedral_angle_4_deg15.741
r_long_range_B_refined9.999
r_long_range_B_other9.969
r_scangle_other8.163
r_dihedral_angle_1_deg6.833
r_mcangle_it6.017
r_mcangle_other6.017
r_scbond_it6.006
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.149
r_dihedral_angle_3_deg15.973
r_dihedral_angle_4_deg15.741
r_long_range_B_refined9.999
r_long_range_B_other9.969
r_scangle_other8.163
r_dihedral_angle_1_deg6.833
r_mcangle_it6.017
r_mcangle_other6.017
r_scbond_it6.006
r_scbond_other6.002
r_mcbond_it4.958
r_mcbond_other4.928
r_angle_refined_deg1.945
r_angle_other_deg1.092
r_chiral_restr0.127
r_bond_refined_d0.019
r_gen_planes_refined0.01
r_gen_planes_other0.005
r_bond_other_d0.002
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 Atoms1694
Nucleic Acid Atoms
Solvent Atoms218
Heterogen Atoms19

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling