6Q5J

Crystal structure of a CC-Hex mutant that forms a parallel six-helix coiled coil CC-Hex*-L24E


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP293100 mM NaCl, 50 mM MES buffer and 10% w/v PEG 2000 MME at pH 6.0
Crystal Properties
Matthews coefficientSolvent content
2.8356.6

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 55.073α = 90
b = 55.073β = 90
c = 138.94γ = 90
Symmetry
Space GroupP 42 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray77PIXELDECTRIS 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)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
11.6946.321000.1930.197110.624.561032124910
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)
11.691.731001.1541.1780.2350.50524.6

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 REPLACEMENTTHROUGHOUT1.6943.1923595120999.770.218130.216090.25792RANDOM28.122
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]
1.11.1-2.2
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.959
r_dihedral_angle_3_deg13.867
r_long_range_B_refined8.744
r_long_range_B_other8.503
r_scangle_other7.765
r_scbond_it5.864
r_scbond_other5.855
r_dihedral_angle_1_deg5.025
r_mcangle_other3.759
r_mcangle_it3.758
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.959
r_dihedral_angle_3_deg13.867
r_long_range_B_refined8.744
r_long_range_B_other8.503
r_scangle_other7.765
r_scbond_it5.864
r_scbond_other5.855
r_dihedral_angle_1_deg5.025
r_mcangle_other3.759
r_mcangle_it3.758
r_mcbond_it3.01
r_mcbond_other2.891
r_angle_refined_deg1.618
r_angle_other_deg1.138
r_chiral_restr0.104
r_bond_refined_d0.013
r_gen_planes_refined0.007
r_bond_other_d0.002
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 Atoms1309
Nucleic Acid Atoms
Solvent Atoms210
Heterogen Atoms24

Software

Software
Software NamePurpose
REFMACrefinement
DIALSdata reduction
Aimlessdata scaling
PHASERphasing