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
2.0539.87

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 68.006α = 90
b = 68.006β = 90
c = 102.463γ = 90
Symmetry
Space GroupP 43 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray293PIXELDECTRIS EIGER X 16M2020-01-19MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRL BEAMLINE BL14-11.7462SSRLBL14-1

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
11.835.06298.80.0360.0180.99939.57.52270817.3
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)
11.81.84860.0720.0550.99212.43.4

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-VALUE1.835.06222655114898.6110.1110.10920.140110.823
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]
-0.004-0.0040.008
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_6_deg17.102
r_dihedral_angle_3_deg13.567
r_dihedral_angle_2_deg8.373
r_dihedral_angle_1_deg6.385
r_lrange_it6.201
r_lrange_other6.045
r_scangle_it4.8
r_scangle_other4.767
r_scbond_it3.56
r_scbond_other3.525
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_6_deg17.102
r_dihedral_angle_3_deg13.567
r_dihedral_angle_2_deg8.373
r_dihedral_angle_1_deg6.385
r_lrange_it6.201
r_lrange_other6.045
r_scangle_it4.8
r_scangle_other4.767
r_scbond_it3.56
r_scbond_other3.525
r_angle_refined_deg1.598
r_mcangle_other1.411
r_mcangle_it1.408
r_mcbond_it0.994
r_mcbond_other0.981
r_angle_other_deg0.568
r_nbd_refined0.22
r_symmetry_nbd_other0.193
r_symmetry_xyhbond_nbd_refined0.193
r_nbtor_refined0.177
r_xyhbond_nbd_refined0.163
r_nbd_other0.162
r_metal_ion_refined0.151
r_symmetry_nbd_refined0.103
r_symmetry_nbtor_other0.081
r_chiral_restr0.077
r_bond_refined_d0.011
r_gen_planes_refined0.009
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 Atoms220
Heterogen Atoms36

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
Aimlessdata scaling
SHELXCDphasing