3REO

Monolignol O-methyltransferase (MOMT)


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16.829526% PEG 4000, 0.3M magnesium nitrate,3% ethylene glycol, and 2 mM DTT , pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 295K
Crystal Properties
Matthews coefficientSolvent content
2.1342.24

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 66.241α = 90
b = 150.754β = 92.67
c = 68.302γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315rMIRRORS2010-03-10MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONNSLS BEAMLINE X29ANSLSX29A

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
11.95097.10.112.6103127
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)
11.91.9396.90.382.6

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 REPLACEMENTTHROUGHOUT1KYZ1.944.37967535092970.190.1880.232RANDOM31.08
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]
0.020.01-0.030.02
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg41.021
r_dihedral_angle_3_deg17.766
r_dihedral_angle_4_deg15.682
r_dihedral_angle_1_deg6.463
r_scangle_it6.412
r_scbond_it4.012
r_mcangle_it2.533
r_angle_refined_deg2.106
r_mcbond_it1.391
r_chiral_restr0.158
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg41.021
r_dihedral_angle_3_deg17.766
r_dihedral_angle_4_deg15.682
r_dihedral_angle_1_deg6.463
r_scangle_it6.412
r_scbond_it4.012
r_mcangle_it2.533
r_angle_refined_deg2.106
r_mcbond_it1.391
r_chiral_restr0.158
r_bond_refined_d0.023
r_gen_planes_refined0.011
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
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_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms10860
Nucleic Acid Atoms
Solvent Atoms187
Heterogen Atoms140

Software

Software
Software NamePurpose
REFMACrefinement
MOLREPphasing
CNSrefinement
HKL-2000data collection
PROCESSdata reduction
HKL-3000data scaling