X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP2930.1 M Na Acetate, 0.1 NH4Cl, 15-20 % PEG 2000 pH 4.5-4.9
Crystal Properties
Matthews coefficientSolvent content
2.9958.93

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 65.68α = 90
b = 104.04β = 90
c = 105.94γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS3 S 6M2017-08-10MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I240.96858DiamondI24

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
11.3755.5499.90.1090.1120.99715.218.715247816.3
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)
11.371.4198.71.2781.3770.5461.36.8

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1.3755.54144858752299.90.151980.150780.17532RANDOM23.941
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]
1.20.84-2.04
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.785
r_sphericity_free21.073
r_dihedral_angle_4_deg15.886
r_dihedral_angle_3_deg13.745
r_sphericity_bonded6.067
r_dihedral_angle_1_deg5.667
r_long_range_B_refined2.717
r_rigid_bond_restr2.683
r_long_range_B_other2.432
r_scangle_other1.739
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.785
r_sphericity_free21.073
r_dihedral_angle_4_deg15.886
r_dihedral_angle_3_deg13.745
r_sphericity_bonded6.067
r_dihedral_angle_1_deg5.667
r_long_range_B_refined2.717
r_rigid_bond_restr2.683
r_long_range_B_other2.432
r_scangle_other1.739
r_angle_refined_deg1.659
r_mcangle_it1.416
r_mcangle_other1.416
r_scbond_it1.409
r_scbond_other1.409
r_mcbond_it1.094
r_mcbond_other1.081
r_angle_other_deg0.963
r_chiral_restr0.103
r_bond_refined_d0.013
r_gen_planes_refined0.009
r_bond_other_d0.002
r_gen_planes_other0.002
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4128
Nucleic Acid Atoms
Solvent Atoms661
Heterogen Atoms168

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
Aimlessdata scaling
MOLREPphasing
xia2data reduction