6Q5H

Crystal structure of a CC-Hex mutant that forms an antiparallel four-helix coiled coil CC-Hex*-L24D


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP8.52931.0 M Ammonium sulfate, 0.05 M Tris.
Crystal Properties
Matthews coefficientSolvent content
1.9537.08

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 70.2α = 90
b = 70.2β = 90
c = 35.58γ = 120
Symmetry
Space GroupP 61 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray80PIXELDECTRIS PILATUS3 6M2018-03-04MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I030.9763DiamondI03

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
11.215.8799.90.0980.0160.022117.236.31664117.741
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)
11.21.2399.94.0494.110.6970.72834.3

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 REPLACEMENTTHROUGHOUT1.215.871577484399.710.152520.150970.17979RANDOM46.703
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]
0.350.170.35-1.13
RMS Deviations
KeyRefinement Restraint Deviation
r_sphericity_bonded97.621
r_mcangle_other57.682
r_mcangle_it57.627
r_long_range_B_refined49.02
r_long_range_B_other47.7
r_mcbond_it43.985
r_scbond_other41.631
r_scbond_it40.989
r_mcbond_other38.215
r_dihedral_angle_2_deg36.976
RMS Deviations
KeyRefinement Restraint Deviation
r_sphericity_bonded97.621
r_mcangle_other57.682
r_mcangle_it57.627
r_long_range_B_refined49.02
r_long_range_B_other47.7
r_mcbond_it43.985
r_scbond_other41.631
r_scbond_it40.989
r_mcbond_other38.215
r_dihedral_angle_2_deg36.976
r_scangle_other33.543
r_sphericity_free33.421
r_rigid_bond_restr30.685
r_dihedral_angle_3_deg17.414
r_dihedral_angle_1_deg3.641
r_angle_refined_deg2.069
r_angle_other_deg1.16
r_chiral_restr0.111
r_bond_refined_d0.019
r_gen_planes_refined0.009
r_gen_planes_other0.002
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
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms403
Nucleic Acid Atoms
Solvent Atoms56
Heterogen Atoms12

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XDSdata scaling
PHASERphasing