2WLF

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, 2.25 M AMMONIUM ACETATE, pH 4.6
Crystal Properties
Matthews coefficientSolvent content
2.6554

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 78.855α = 90
b = 94.656β = 90
c = 100.829γ = 90
Symmetry
Space GroupP 2 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMBC NOIR-1MIRRORS2008-06-26MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONALS BEAMLINE 4.2.2ALS4.2.2

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
12.35401000.1154.8321503
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)
12.352.481000.443.24.9

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-Work (Depositor)R-Work (DCC)R-Free (Depositor)R-Free (DCC)R-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTIN-HOUSE STRUCTURE2.354030518163199.960.185040.182550.20.230940.24RANDOM12.783
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]
2.37-1.02-1.35
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.147
r_dihedral_angle_4_deg16.393
r_dihedral_angle_3_deg15.785
r_dihedral_angle_1_deg5.8
r_scangle_it2.058
r_angle_refined_deg1.468
r_scbond_it1.199
r_mcangle_it0.769
r_angle_other_deg0.542
r_mcbond_it0.397
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4872
Nucleic Acid Atoms
Solvent Atoms252
Heterogen Atoms193

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
PHASERphasing