6AAY

the Cas13b binary complex


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP2890.15 M Sodium chloride, 0.1 M Sodium citrate (pH 5.5), 22% (w/v) Polyethylene glycol 1,000
Crystal Properties
Matthews coefficientSolvent content
2.856.13

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 196.74α = 90
b = 196.74β = 90
c = 96.23γ = 90
Symmetry
Space GroupP 41 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS EIGER X 16M2018-04-27MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRF BEAMLINE BL17U10.97918SSRFBL17U1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)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
12.7965.5899.880.99712.2204752150.315
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.792.891000.5441.9

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 DIFFRACTIONSADTHROUGHOUT2.7965.0245072239099.90.223930.221150.27613RANDOM69.642
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]
-0.17-0.170.35
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.177
r_dihedral_angle_3_deg25.827
r_dihedral_angle_4_deg24.225
r_long_range_B_refined12.421
r_long_range_B_other12.421
r_scangle_other8.219
r_mcangle_it7.147
r_mcangle_other7.146
r_dihedral_angle_1_deg6.566
r_scbond_it5.247
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.177
r_dihedral_angle_3_deg25.827
r_dihedral_angle_4_deg24.225
r_long_range_B_refined12.421
r_long_range_B_other12.421
r_scangle_other8.219
r_mcangle_it7.147
r_mcangle_other7.146
r_dihedral_angle_1_deg6.566
r_scbond_it5.247
r_scbond_other5.247
r_mcbond_it4.601
r_mcbond_other4.6
r_angle_refined_deg1.415
r_angle_other_deg1.01
r_chiral_restr0.075
r_bond_refined_d0.008
r_gen_planes_refined0.006
r_bond_other_d0.002
r_gen_planes_other0.002
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 Atoms10107
Nucleic Acid Atoms1118
Solvent Atoms37
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
xia2data reduction
xia2data scaling
PHENIXphasing