X-RAY DIFFRACTION

Starting Model(s)

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

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.8291.1550 mM Tris 1.6 M Natrium Citrate
Crystal Properties
Matthews coefficientSolvent content
2.141.47

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 42.291α = 90
b = 41.374β = 104.45
c = 72.287γ = 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
11.1639.96800.0640.0720.99812.774.43667123-314.615
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)
11.161.2332.30.4640.5380.7852.323.665

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 SYNTHESISTHROUGHOUT3PO61.1639.9666122100180.030.12670.12640.1465RANDOM15.23
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]
0.02-0.26-0.040.14
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.077
r_sphericity_free31.885
r_dihedral_angle_4_deg22.229
r_dihedral_angle_3_deg11.426
r_sphericity_bonded9.405
r_rigid_bond_restr8.552
r_dihedral_angle_1_deg6.551
r_angle_other_deg3.665
r_angle_refined_deg1.555
r_chiral_restr0.095
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.077
r_sphericity_free31.885
r_dihedral_angle_4_deg22.229
r_dihedral_angle_3_deg11.426
r_sphericity_bonded9.405
r_rigid_bond_restr8.552
r_dihedral_angle_1_deg6.551
r_angle_other_deg3.665
r_angle_refined_deg1.555
r_chiral_restr0.095
r_gen_planes_other0.014
r_bond_refined_d0.011
r_gen_planes_refined0.008
r_bond_other_d
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2036
Nucleic Acid Atoms
Solvent Atoms330
Heterogen Atoms46

Software

Software
Software NamePurpose
XSCALEdata scaling
REFMACrefinement
PDB_EXTRACTdata extraction
XDSdata reduction