6Q5N

Crystal structure of a CC-Hex mutant that forms a parallel six-helix coiled coil CC-Hex*-L24Nle


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP6.52970.8 M Ammonium sulfate, 0.05 M MES, 5 % v/v 1,4-Dioxane
Crystal Properties
Matthews coefficientSolvent content
2.9758.65

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 54.19α = 90
b = 59.29β = 90
c = 143.77γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray80PIXELDECTRIS PILATUS 6M-F2014-02-09MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I040.9794DiamondI04

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
1247.9299.80.1050.1110.0510.999139.13211026.502
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)
122.0599.91.731.8330.60.5111.59.3

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 REPLACEMENTTHROUGHOUT245.7830486155899.760.222710.220980.25762RANDOM42.57
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]
2.440.92-3.36
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.027
r_dihedral_angle_3_deg14.477
r_long_range_B_other10.394
r_long_range_B_refined10.39
r_scangle_other9.054
r_scbond_it5.78
r_scbond_other5.778
r_mcangle_it5.528
r_mcangle_other5.528
r_dihedral_angle_1_deg4.378
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.027
r_dihedral_angle_3_deg14.477
r_long_range_B_other10.394
r_long_range_B_refined10.39
r_scangle_other9.054
r_scbond_it5.78
r_scbond_other5.778
r_mcangle_it5.528
r_mcangle_other5.528
r_dihedral_angle_1_deg4.378
r_mcbond_it4.083
r_mcbond_other4.079
r_angle_refined_deg1.41
r_angle_other_deg1.289
r_chiral_restr0.066
r_bond_refined_d0.009
r_gen_planes_refined0.007
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 Atoms2720
Nucleic Acid Atoms
Solvent Atoms111
Heterogen Atoms72

Software

Software
Software NamePurpose
REFMACrefinement
iMOSFLMdata reduction
Aimlessdata scaling
PHASERphasing