2WLE

Crystallographic analysis of the polysialic acid O-acetyltransferase OatWY


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
otherIN-HOUSE STRUCTURE

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
14.6100 MM SODIUM ACETATE, PH 4.6, 2.25 M AMMONIUM ACETATE
Crystal Properties
Matthews coefficientSolvent content
2.6554

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 79.074α = 90
b = 94.523β = 90
c = 100.886γ = 90
Symmetry
Space GroupP 2 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMAR scanner 345 mm plateMIRRORS2007-11-19MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODECOPPER HOME SOURCE

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
12.24099.70.0634.56391613
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)
12.22.2897.40.463.45.6

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 REPLACEMENTTHROUGHOUTIN-HOUSE STRUCTURE2.194037139196699.320.19750.195120.24245RANDOM21.778
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]
1.72-0.62-1.09
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.891
r_dihedral_angle_3_deg13.406
r_dihedral_angle_4_deg10.515
r_dihedral_angle_1_deg5.721
r_scangle_it1.963
r_angle_other_deg1.295
r_scbond_it1.18
r_angle_refined_deg1.104
r_mcangle_it0.633
r_mcbond_it0.32
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.891
r_dihedral_angle_3_deg13.406
r_dihedral_angle_4_deg10.515
r_dihedral_angle_1_deg5.721
r_scangle_it1.963
r_angle_other_deg1.295
r_scbond_it1.18
r_angle_refined_deg1.104
r_mcangle_it0.633
r_mcbond_it0.32
r_mcbond_other0.096
r_chiral_restr0.059
r_bond_refined_d0.008
r_gen_planes_refined0.003
r_bond_other_d0.001
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_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 Atoms4855
Nucleic Acid Atoms
Solvent Atoms215
Heterogen Atoms108

Software

Software
Software NamePurpose
REFMACrefinement
HKLdata reduction
SCALEPACKdata scaling
PHASERphasing