6Q5K

Crystal structure of a CC-Hex mutant that forms an antiparallel four-helix coiled coil CC-Hex*-L24K


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP82970.05 M Tris, 0.75 M ammonium sulfate
Crystal Properties
Matthews coefficientSolvent content
1.8934.86

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 69.28α = 90
b = 69.28β = 90
c = 35.441γ = 120
Symmetry
Space GroupP 61 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray80PIXELDECTRIS PILATUS 2M2013-04-28MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I04-10.92DiamondI04-1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)Rpim I (All)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
11.6524.7896.50.0710.0730.01817.620.4613414.9
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)
11.651.681001.3561.3930.3160.6822.718.8

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 REPLACEMENTTHROUGHOUT1.6524.78582131395.770.173950.171740.21834RANDOM32.017
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]
0.40.20.4-1.28
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.145
r_dihedral_angle_3_deg16.39
r_long_range_B_refined6.417
r_long_range_B_other6.411
r_dihedral_angle_1_deg4.409
r_scangle_other3.73
r_mcangle_it3.384
r_mcangle_other3.383
r_scbond_it2.454
r_scbond_other2.45
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.145
r_dihedral_angle_3_deg16.39
r_long_range_B_refined6.417
r_long_range_B_other6.411
r_dihedral_angle_1_deg4.409
r_scangle_other3.73
r_mcangle_it3.384
r_mcangle_other3.383
r_scbond_it2.454
r_scbond_other2.45
r_mcbond_it2.071
r_mcbond_other2.064
r_angle_refined_deg1.856
r_angle_other_deg1.518
r_chiral_restr0.095
r_bond_refined_d0.013
r_gen_planes_refined0.008
r_gen_planes_other0.003
r_bond_other_d0.002
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 Atoms400
Nucleic Acid Atoms
Solvent Atoms32
Heterogen Atoms13

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
Aimlessdata scaling
PHASERphasing