X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.52932 uL 1 M ammonium sulfate + 2 uL 10 mg/mL proteinase K in 50 mM Tris, pH 7.5
Crystal Properties
Matthews coefficientSolvent content
2.0941.16

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 68.382α = 90
b = 68.382β = 90
c = 103.558γ = 90
Symmetry
Space GroupP 43 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray273PIXELDECTRIS EIGER X 16M2020-01-19MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRL BEAMLINE BL14-11.0332SSRLBL14-1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Rpim 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
11.0535.36598.90.050.014134.522.711340011.8
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Rpim I (All)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.051.0784.80.4280.2220.924.17.6

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-WorkR-FreeMean Isotropic B
X-RAY DIFFRACTIONSADFREE R-VALUE1.0535.365113299574798.8510.0960.09560.10489.925
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]
0.6280.628-1.256
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_6_deg18.327
r_scbond_it13.593
r_rigid_bond_restr12.323
r_dihedral_angle_3_deg12.241
r_scangle_it11.942
r_dihedral_angle_1_deg6.201
r_dihedral_angle_2_deg6.02
r_scangle_other4.004
r_lrange_it3.843
r_scbond_other3.483
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_6_deg18.327
r_scbond_it13.593
r_rigid_bond_restr12.323
r_dihedral_angle_3_deg12.241
r_scangle_it11.942
r_dihedral_angle_1_deg6.201
r_dihedral_angle_2_deg6.02
r_scangle_other4.004
r_lrange_it3.843
r_scbond_other3.483
r_lrange_other3.433
r_angle_refined_deg1.588
r_mcangle_other1.056
r_mcangle_it1.026
r_mcbond_it0.836
r_mcbond_other0.8
r_angle_other_deg0.598
r_symmetry_xyhbond_nbd_refined0.295
r_symmetry_nbd_refined0.242
r_nbd_refined0.228
r_nbd_other0.216
r_symmetry_nbd_other0.189
r_nbtor_refined0.183
r_xyhbond_nbd_refined0.179
r_chiral_restr0.097
r_symmetry_nbtor_other0.082
r_bond_refined_d0.01
r_gen_planes_refined0.008
r_metal_ion_refined0.003
r_bond_other_d0.001
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2032
Nucleic Acid Atoms
Solvent Atoms298
Heterogen Atoms46

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
Aimlessdata scaling
SHELXCDphasing