6Q5P

Crystal structure of a CC-Hex mutant that forms a parallel six-helix coiled coil CC-Hex*-II


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP829350 mM SPG buffer (succinic acid, sodium phosphate monobasic monohydrate, glycine), 25 % w/v PEG1500
Crystal Properties
Matthews coefficientSolvent content
2.4249.18

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 62.763α = 90
b = 62.763β = 90
c = 82.616γ = 120
Symmetry
Space GroupP 63

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray80PIXELDECTRIS PILATUS3 6M2018-10-22MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I030.9163DiamondI03

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)Rpim 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
11.4482.611000.1430.1510.0470.99911.519.93344016.501
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)Rpim I (All)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.441.481003.7123.9231.2650.5371.119

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 REPLACEMENTTHROUGHOUT1.4454.4131709168099.940.164840.164490.17064RANDOM23.751
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]
-0.16-0.08-0.160.53
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.534
r_dihedral_angle_3_deg11.735
r_long_range_B_refined7.224
r_long_range_B_other7.222
r_scangle_other6.037
r_scbond_it4.17
r_scbond_other4.141
r_dihedral_angle_1_deg3.41
r_mcangle_other3.227
r_mcangle_it3.221
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.534
r_dihedral_angle_3_deg11.735
r_long_range_B_refined7.224
r_long_range_B_other7.222
r_scangle_other6.037
r_scbond_it4.17
r_scbond_other4.141
r_dihedral_angle_1_deg3.41
r_mcangle_other3.227
r_mcangle_it3.221
r_mcbond_it2.533
r_mcbond_other2.513
r_angle_other_deg1.484
r_angle_refined_deg1.398
r_chiral_restr0.074
r_bond_refined_d0.009
r_gen_planes_refined0.005
r_bond_other_d0.001
r_gen_planes_other0.001
r_dihedral_angle_4_deg
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 Atoms1366
Nucleic Acid Atoms
Solvent Atoms185
Heterogen Atoms16

Software

Software
Software NamePurpose
REFMACrefinement
DIALSdata reduction
Aimlessdata scaling
PHASERphasing