2J5I

Crystal Structure of Hydroxycinnamoyl-CoA Hydratase-Lyase


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1UIYPDB ENTRY 1UIY

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
15.6PEG 20000 11% W/V PEG 550 MME 8% V/V 0.8M NA FORMATE BUTANE-1,4-DIOL 0,2% V/V 0.05M MES PH 5.6
Crystal Properties
Matthews coefficientSolvent content
2.4249.5

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 154.238α = 90
b = 167.487β = 90
c = 130.818γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray287CCDADSC CCD2004-01-30MSINGLE 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
11.8301000.0421.94.2308927
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)
11.81.851000.333.34.2

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 1UIY1.8111.82924871555799.50.1810.1790.215RANDOM21.75
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]
-1.092.38-1.3
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.495
r_dihedral_angle_4_deg21.878
r_dihedral_angle_3_deg15.55
r_dihedral_angle_1_deg5.86
r_scangle_it4.598
r_scbond_it2.924
r_angle_refined_deg1.639
r_mcangle_it1.634
r_mcbond_it0.967
r_nbtor_refined0.311
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.495
r_dihedral_angle_4_deg21.878
r_dihedral_angle_3_deg15.55
r_dihedral_angle_1_deg5.86
r_scangle_it4.598
r_scbond_it2.924
r_angle_refined_deg1.639
r_mcangle_it1.634
r_mcbond_it0.967
r_nbtor_refined0.311
r_nbd_refined0.216
r_symmetry_vdw_refined0.166
r_xyhbond_nbd_refined0.151
r_chiral_restr0.141
r_symmetry_hbond_refined0.13
r_bond_refined_d0.018
r_gen_planes_refined0.008
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_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 Atoms23260
Nucleic Acid Atoms
Solvent Atoms1861
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
MOLREPphasing