2VNE

The X-ray structure of Norcoclaurine synthase from Thalictrum flavum


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
14.5AMMONIUM SULPHATE 0.8-1.3 M, SODIUM CHLORIDE 0.1-0.3 M, ACETATE BUFFER 0.1 M AT PH=4.5 .
Crystal Properties
Matthews coefficientSolvent content
3.5264.83

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 86.312α = 90
b = 86.312β = 90
c = 118.361γ = 120
Symmetry
Space GroupP 31 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCH2007-11-28MMAD
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONBESSY BEAMLINE 14.2BESSY14.2

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
12.750960.08144.613618
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)
12.72.894.10.524

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 DIFFRACTIONMADTHROUGHOUTNONE2.7274.741288267695.580.241670.239390.28482RANDOM58.71
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]
-0.36-0.18-0.360.55
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.817
r_dihedral_angle_3_deg20.665
r_dihedral_angle_4_deg17.903
r_dihedral_angle_1_deg8.863
r_scangle_it1.598
r_angle_refined_deg1.333
r_scbond_it1.026
r_mcangle_it0.826
r_mcbond_it0.507
r_nbtor_refined0.309
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.817
r_dihedral_angle_3_deg20.665
r_dihedral_angle_4_deg17.903
r_dihedral_angle_1_deg8.863
r_scangle_it1.598
r_angle_refined_deg1.333
r_scbond_it1.026
r_mcangle_it0.826
r_mcbond_it0.507
r_nbtor_refined0.309
r_nbd_refined0.214
r_symmetry_vdw_refined0.208
r_symmetry_hbond_refined0.159
r_xyhbond_nbd_refined0.12
r_chiral_restr0.091
r_bond_refined_d0.009
r_gen_planes_refined0.005
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 Atoms2561
Nucleic Acid Atoms
Solvent Atoms18
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling