X-RAY DIFFRACTION

Starting Model(s)

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

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.827350 mM Tris 1.6 M Natrium Citrate
Crystal Properties
Matthews coefficientSolvent content
2.0840.72

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 42.043α = 90
b = 41.14β = 104.24
c = 71.962γ = 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
11.139.781.50.0680.0780.9979.933.71179582-313.645
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)
11.11.1630.40.3340.4190.8291.942.393

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 SYNTHESISTHROUGHOUT3PO61.139.778578100381.550.13850.13830.1505RANDOM14.806
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]
0.230.22-0.830.43
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.709
r_sphericity_free27.464
r_dihedral_angle_4_deg20.813
r_dihedral_angle_3_deg11.084
r_sphericity_bonded7.998
r_dihedral_angle_1_deg7.048
r_rigid_bond_restr2.655
r_angle_refined_deg1.653
r_angle_other_deg1.138
r_chiral_restr0.1
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.709
r_sphericity_free27.464
r_dihedral_angle_4_deg20.813
r_dihedral_angle_3_deg11.084
r_sphericity_bonded7.998
r_dihedral_angle_1_deg7.048
r_rigid_bond_restr2.655
r_angle_refined_deg1.653
r_angle_other_deg1.138
r_chiral_restr0.1
r_bond_refined_d0.011
r_gen_planes_refined0.01
r_gen_planes_other0.006
r_bond_other_d0.004
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2019
Nucleic Acid Atoms
Solvent Atoms309
Heterogen Atoms49

Software

Software
Software NamePurpose
XSCALEdata scaling
REFMACrefinement
PDB_EXTRACTdata extraction
XDSdata reduction