X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP82910.1 M HEPES, pH 7.75, 5% PEG 8000
Crystal Properties
Matthews coefficientSolvent content
2.8356.56

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 118.583α = 90
b = 137.408β = 90
c = 118.451γ = 90
Symmetry
Space GroupC 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M2015-09-29MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONBESSY BEAMLINE 14.10.918409BESSY14.1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
11.6144.8998.20.0950.99710.293.1312133922.4
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Rrim I (All)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.611.7196.40.6450.7581.882.79

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 REPLACEMENTTHROUGHOUT1.6144.89119520182198.170.178260.177850.20485RANDOM17.716
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]
-0.071.14-1.06
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.642
r_dihedral_angle_4_deg13.346
r_dihedral_angle_3_deg12.725
r_dihedral_angle_1_deg7.273
r_long_range_B_refined3.796
r_angle_other_deg3.79
r_long_range_B_other3.534
r_scangle_other2.52
r_scbond_it1.655
r_scbond_other1.652
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.642
r_dihedral_angle_4_deg13.346
r_dihedral_angle_3_deg12.725
r_dihedral_angle_1_deg7.273
r_long_range_B_refined3.796
r_angle_other_deg3.79
r_long_range_B_other3.534
r_scangle_other2.52
r_scbond_it1.655
r_scbond_other1.652
r_angle_refined_deg1.636
r_mcangle_other1.381
r_mcangle_it1.38
r_mcbond_it0.961
r_mcbond_other0.959
r_chiral_restr0.104
r_bond_refined_d0.014
r_gen_planes_other0.012
r_gen_planes_refined0.009
r_bond_other_d
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 Atoms5984
Nucleic Acid Atoms
Solvent Atoms824
Heterogen Atoms249

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
MOLREPphasing
PDB_EXTRACTdata extraction
XDSdata scaling