X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 3PO6 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.829150 mM Tris 1.6 M Natrium Citrate
Crystal Properties
Matthews coefficientSolvent content
2.1141.74

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 42.423α = 90
b = 41.281β = 104.64
c = 72.094γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M2014-12-19MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONBESSY BEAMLINE 14.10.91841BESSY14.1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)CC (Half)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
11.241.0592.40.0630.0730.99913.023.98170295-314.669
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.21.2765.40.5980.7090.7391.813.258

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 DIFFRACTIONFOURIER SYNTHESISTHROUGHOUT3PO61.241.056929699992.410.12570.12530.1502RANDOM14.15
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]
0.19-0.27-0.430.33
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.822
r_dihedral_angle_4_deg21.802
r_sphericity_free19.592
r_dihedral_angle_3_deg11.901
r_sphericity_bonded7.455
r_dihedral_angle_1_deg6.824
r_rigid_bond_restr1.847
r_angle_refined_deg1.596
r_angle_other_deg1.399
r_chiral_restr0.108
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.822
r_dihedral_angle_4_deg21.802
r_sphericity_free19.592
r_dihedral_angle_3_deg11.901
r_sphericity_bonded7.455
r_dihedral_angle_1_deg6.824
r_rigid_bond_restr1.847
r_angle_refined_deg1.596
r_angle_other_deg1.399
r_chiral_restr0.108
r_bond_refined_d0.012
r_gen_planes_refined0.011
r_gen_planes_other0.006
r_bond_other_d0.004
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2029
Nucleic Acid Atoms
Solvent Atoms353
Heterogen Atoms41

Software

Software
Software NamePurpose
REFMACrefinement
XSCALEdata scaling
PDB_EXTRACTdata extraction
XDSdata reduction