6Q5I

Crystal structure of a CC-Hex mutant that forms an antiparallel four-helix coiled coil CC-Hex*-L24E


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP8.52931.0 M Ammonium Sulphate and 50 mM Tris
Crystal Properties
Matthews coefficientSolvent content
2.0439.66

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 69.07α = 90
b = 69.07β = 90
c = 35.49γ = 120
Symmetry
Space GroupP 61 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray80PIXELDECTRIS PILATUS 6M2018-03-04MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I030.97628DiamondI03

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
11.7617.381000.2050.2080.0340.99912.936.5528129
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)
11.761.811004.7384.80.7630.661139.2

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 REPLACEMENTTHROUGHOUT1.7617.38500525999.430.18430.183140.20731RANDOM35.279
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]
0.950.480.95-3.1
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg24.69
r_dihedral_angle_3_deg15.041
r_long_range_B_refined7.026
r_long_range_B_other6.995
r_scangle_other5.107
r_dihedral_angle_1_deg4.505
r_scbond_it3.706
r_scbond_other3.081
r_mcangle_it3.039
r_mcangle_other3.005
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg24.69
r_dihedral_angle_3_deg15.041
r_long_range_B_refined7.026
r_long_range_B_other6.995
r_scangle_other5.107
r_dihedral_angle_1_deg4.505
r_scbond_it3.706
r_scbond_other3.081
r_mcangle_it3.039
r_mcangle_other3.005
r_mcbond_it2.137
r_mcbond_other2.132
r_angle_refined_deg1.781
r_angle_other_deg1.579
r_chiral_restr0.073
r_bond_refined_d0.014
r_bond_other_d0.008
r_gen_planes_refined0.007
r_gen_planes_other0.002
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 Atoms397
Nucleic Acid Atoms
Solvent Atoms29
Heterogen Atoms12

Software

Software
Software NamePurpose
REFMACrefinement
DIALSdata reduction
Aimlessdata scaling
PHASERphasing