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
2.141.54

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 42.147α = 90
b = 41.27β = 104.28
c = 72.147γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M2015-05-05MSINGLE 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
11.140.8595.60.0460.0540.99913.163.4693713-313.427
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)
11.11.1775.60.370.4720.8062.112.335

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 SYNTHESISTHROUGHOUT3PO61.140.8592547116295.720.1370.13670.1599RANDOM13.655
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]
0.08-0.31-0.130.18
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.215
r_dihedral_angle_4_deg22.132
r_sphericity_free19.363
r_dihedral_angle_3_deg11.056
r_dihedral_angle_1_deg7.306
r_sphericity_bonded4.972
r_angle_refined_deg1.695
r_rigid_bond_restr1.388
r_angle_other_deg0.99
r_chiral_restr0.096
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.215
r_dihedral_angle_4_deg22.132
r_sphericity_free19.363
r_dihedral_angle_3_deg11.056
r_dihedral_angle_1_deg7.306
r_sphericity_bonded4.972
r_angle_refined_deg1.695
r_rigid_bond_restr1.388
r_angle_other_deg0.99
r_chiral_restr0.096
r_bond_refined_d0.01
r_gen_planes_refined0.01
r_gen_planes_other0.005
r_bond_other_d0.003
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2030
Nucleic Acid Atoms
Solvent Atoms324
Heterogen Atoms43

Software

Software
Software NamePurpose
REFMACrefinement
XSCALEdata scaling
PDB_EXTRACTdata extraction
XDSdata reduction