X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP29310 % (w/v) PEG8K, 0.10 M Tris/HCl pH=7.0, 0.20 M Mg2Cl
Crystal Properties
Matthews coefficientSolvent content
2.5451.52

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 107.551α = 90
b = 95.502β = 112.64
c = 108.317γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M2017-09-18MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X10SA0.9999SLSX10SA

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
11.9599.9793.10.06712.23.3137233
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.952.298.30.4732.443.3

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 REPLACEMENTTHROUGHOUT1.9599.97135351186693.190.222710.221880.2848RANDOM36.922
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]
0.10.71-0.54-0.11
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.369
r_dihedral_angle_4_deg17.353
r_dihedral_angle_3_deg11.822
r_long_range_B_other11.393
r_long_range_B_refined11.365
r_scangle_other10.575
r_scbond_it8.871
r_scbond_other8.871
r_mcangle_it8.123
r_mcangle_other8.123
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.369
r_dihedral_angle_4_deg17.353
r_dihedral_angle_3_deg11.822
r_long_range_B_other11.393
r_long_range_B_refined11.365
r_scangle_other10.575
r_scbond_it8.871
r_scbond_other8.871
r_mcangle_it8.123
r_mcangle_other8.123
r_mcbond_it7.244
r_mcbond_other7.243
r_dihedral_angle_1_deg7.172
r_angle_other_deg2.729
r_angle_refined_deg1.801
r_chiral_restr0.119
r_bond_refined_d0.02
r_gen_planes_refined0.009
r_gen_planes_other0.009
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
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms13545
Nucleic Acid Atoms
Solvent Atoms865
Heterogen Atoms30

Software

Software
Software NamePurpose
XDSdata reduction
XSCALEdata scaling
REFMACrefinement
MOLREPphasing