X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16.22939% (wt/vol) polyethylene glycol (PEG) 8000, 100 mM MES pH 6.2, and 200mM Ca(OAc)2, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.1241.95

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 153.83α = 90
b = 46.18β = 93.12
c = 34.41γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATERIGAKU RAXIS IV++MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU RUH3R

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)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
11.4534.3691.30.04627.76.772650883
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.451.5586.20.3690.3665.446.7

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 REPLACEMENTTHROUGHOUT1.4534.3836964194690.70.1070.1040.148RANDOM16.27
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]
-0.080.14-0.020.09
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.928
r_sphericity_free25.324
r_dihedral_angle_4_deg14.797
r_dihedral_angle_3_deg14.745
r_sphericity_bonded10.588
r_rigid_bond_restr7.978
r_dihedral_angle_1_deg6.691
r_long_range_B_refined5.136
r_long_range_B_other4.742
r_scangle_other4.054
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.928
r_sphericity_free25.324
r_dihedral_angle_4_deg14.797
r_dihedral_angle_3_deg14.745
r_sphericity_bonded10.588
r_rigid_bond_restr7.978
r_dihedral_angle_1_deg6.691
r_long_range_B_refined5.136
r_long_range_B_other4.742
r_scangle_other4.054
r_scbond_other3.863
r_scbond_it3.852
r_mcangle_it3.229
r_mcangle_other3.229
r_mcbond_other2.752
r_mcbond_it2.751
r_angle_refined_deg2.09
r_angle_other_deg1.064
r_chiral_restr0.154
r_bond_refined_d0.02
r_gen_planes_refined0.01
r_gen_planes_other0.002
r_bond_other_d0.001
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 Atoms2017
Nucleic Acid Atoms
Solvent Atoms320
Heterogen Atoms19

Software

Software
Software NamePurpose
StructureStudiodata collection
MOLREPphasing
REFMACrefinement
XDSdata reduction
XSCALEdata scaling