X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP8.529420% PEG300, 0.1M Tris pH 8.5, 5% PEG8000 and 10% glycerol
Crystal Properties
Matthews coefficientSolvent content
3.767

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 173.989α = 90
b = 173.989β = 90
c = 283.003γ = 120
Symmetry
Space GroupP 62

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray110IMAGE PLATEMARRESEARCH2018-08-28MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODEBRUKER AXS MICROSTAR-H1.54

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
12.458.997.90.1190.98579.918463023.2
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Rpim I (All)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.42.4496.20.5690.4631.59.8

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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT5JXU2.458.87175363926497.90.243340.242090.26718RANDOM24.296
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]
4.954.95-9.9
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg27.392
r_dihedral_angle_4_deg20.307
r_dihedral_angle_3_deg14.945
r_dihedral_angle_1_deg7.104
r_long_range_B_refined2.484
r_long_range_B_other2.47
r_angle_refined_deg1.476
r_mcangle_it1.321
r_mcangle_other1.321
r_angle_other_deg1.242
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg27.392
r_dihedral_angle_4_deg20.307
r_dihedral_angle_3_deg14.945
r_dihedral_angle_1_deg7.104
r_long_range_B_refined2.484
r_long_range_B_other2.47
r_angle_refined_deg1.476
r_mcangle_it1.321
r_mcangle_other1.321
r_angle_other_deg1.242
r_scangle_other1.063
r_mcbond_it0.738
r_mcbond_other0.737
r_scbond_it0.603
r_scbond_other0.603
r_chiral_restr0.059
r_bond_refined_d0.007
r_gen_planes_refined0.006
r_gen_planes_other0.003
r_bond_other_d0.002
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
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms22160
Nucleic Acid Atoms
Solvent Atoms433
Heterogen Atoms354

Software

Software
Software NamePurpose
REFMACrefinement
iMOSFLMdata reduction
Aimlessdata scaling
PHASERphasing