6Q5O

Crystal structure of a CC-Hex mutant that forms an antiparallel four-helix coiled coil CC-Hex*-LL


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP82930.6 M potassium sodium tartrate tetrahydrate, 50 mM Tris
Crystal Properties
Matthews coefficientSolvent content
1.8131.88

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 28.868α = 90
b = 29.378β = 90
c = 55.119γ = 90
Symmetry
Space GroupI 2 2 2

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 I030.77999DiamondI03

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
1127.5699.90.050.0540.0210.99915.512.513041
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)
111.0171004.4014.7691.8260.450.412.8

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 REPLACEMENTTHROUGHOUT127.561235069199.920.170170.167930.21193RANDOM19.543
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]
1.32-0.38-0.94
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.584
r_dihedral_angle_3_deg16.372
r_long_range_B_refined3.816
r_dihedral_angle_1_deg3.611
r_long_range_B_other3.505
r_rigid_bond_restr2.64
r_scangle_other2.167
r_scbond_it1.851
r_scbond_other1.83
r_angle_refined_deg1.816
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.584
r_dihedral_angle_3_deg16.372
r_long_range_B_refined3.816
r_dihedral_angle_1_deg3.611
r_long_range_B_other3.505
r_rigid_bond_restr2.64
r_scangle_other2.167
r_scbond_it1.851
r_scbond_other1.83
r_angle_refined_deg1.816
r_mcangle_it1.726
r_mcangle_other1.64
r_angle_other_deg1.521
r_mcbond_it1.357
r_mcbond_other1.269
r_chiral_restr0.082
r_bond_refined_d0.012
r_gen_planes_refined0.007
r_gen_planes_other0.003
r_bond_other_d0.001
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_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms226
Nucleic Acid Atoms
Solvent Atoms26
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
Aimlessdata scaling
PHASERphasing