X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP285200 mM MgCl2, 100 mM HEPES pH 7.0, 20% PEG 6000
Crystal Properties
Matthews coefficientSolvent content
3.6466.21

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 84.915α = 90
b = 116.736β = 94.29
c = 179.344γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M2017-03-10MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID23-11.03ESRFID23-1

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
12.78178.8499.90.085136.787762
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)
12.782.831.224

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 DIFFRACTIONSADTHROUGHOUT2.78178.8483545419599.750.206610.204660.24619RANDOM78.641
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]
1.590.72-20.31
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.628
r_dihedral_angle_3_deg21.645
r_dihedral_angle_4_deg18.232
r_long_range_B_refined14.483
r_long_range_B_other14.483
r_scangle_other11.122
r_mcangle_it9.782
r_mcangle_other9.782
r_scbond_it7.353
r_scbond_other7.352
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.628
r_dihedral_angle_3_deg21.645
r_dihedral_angle_4_deg18.232
r_long_range_B_refined14.483
r_long_range_B_other14.483
r_scangle_other11.122
r_mcangle_it9.782
r_mcangle_other9.782
r_scbond_it7.353
r_scbond_other7.352
r_dihedral_angle_1_deg7.286
r_mcbond_it6.507
r_mcbond_other6.503
r_angle_refined_deg1.826
r_angle_other_deg1.164
r_chiral_restr0.105
r_bond_refined_d0.014
r_gen_planes_refined0.009
r_bond_other_d0.003
r_gen_planes_other0.003
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 Atoms16722
Nucleic Acid Atoms
Solvent Atoms30
Heterogen Atoms6

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
Aimlessdata scaling
CRANK2phasing