5CVJ

Monolignol 4-O-methyltransferase 5 - coniferyl alcohol


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.2293Crystals of both MOMT5 were grown via a hanging-drop vapor diffusion method in 22% (w/v) PEG 4000, 0.3 M Mg(NO3)2 (pH 7.2), and 1 mM DTT with 1 mM SAH and 1 mM monolignols
Crystal Properties
Matthews coefficientSolvent content
2.0840.76

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 66.07α = 90
b = 150.36β = 93.19
c = 67.93γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M2013-03-20MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONNSLS BEAMLINE X251.1NSLSX25

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
11.6875.1897.814.65.7146779
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)
11.61.7785.10.363.63.9

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 DIFFRACTIONTHROUGHOUT1.875.18115976613099.990.152340.150910.18003RANDOM21.96
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]
0.231.090.03-0.38
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.945
r_dihedral_angle_3_deg14.743
r_dihedral_angle_4_deg12.548
r_long_range_B_refined6.513
r_long_range_B_other6.47
r_dihedral_angle_1_deg6.225
r_scangle_other5.031
r_scbond_it3.486
r_scbond_other3.446
r_mcangle_it3.411
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.945
r_dihedral_angle_3_deg14.743
r_dihedral_angle_4_deg12.548
r_long_range_B_refined6.513
r_long_range_B_other6.47
r_dihedral_angle_1_deg6.225
r_scangle_other5.031
r_scbond_it3.486
r_scbond_other3.446
r_mcangle_it3.411
r_mcangle_other3.411
r_mcbond_it2.35
r_mcbond_other2.35
r_angle_refined_deg2.176
r_angle_other_deg1.174
r_chiral_restr0.151
r_bond_refined_d0.022
r_gen_planes_refined0.012
r_bond_other_d0.003
r_gen_planes_other0.002
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 Atoms10981
Nucleic Acid Atoms
Solvent Atoms831
Heterogen Atoms228

Software

Software
Software NamePurpose
REFMACrefinement
SCALAdata scaling
MOSFLMdata reduction
MOLREPphasing