6Q5M

Crystal structure of a CC-Hex mutant that forms an antiparallel four-helix coiled coil CC-Hex*-L24Dab


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP6.52970.8 M Na/K hydrogen phosphate
Crystal Properties
Matthews coefficientSolvent content
2.0239.11

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 71.38α = 90
b = 71.38β = 90
c = 35.4γ = 120
Symmetry
Space GroupP 61 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray80CCDADSC QUANTUM 3152013-07-09MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I030.9783DiamondI03

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
11.535.7298.90.0480.0610.0361124.4877516.469
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)
11.51.531001.1731.3310.6190.7031.14.4

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 REPLACEMENTTHROUGHOUT1.535.72832244798.050.194130.192330.22386RANDOM29.245
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]
0.660.330.66-2.14
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg22.368
r_dihedral_angle_3_deg15.604
r_long_range_B_refined8.003
r_long_range_B_other7.826
r_scangle_other6.904
r_scbond_it4.46
r_scbond_other4.375
r_mcangle_it4.326
r_mcangle_other4.319
r_dihedral_angle_1_deg3.303
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg22.368
r_dihedral_angle_3_deg15.604
r_long_range_B_refined8.003
r_long_range_B_other7.826
r_scangle_other6.904
r_scbond_it4.46
r_scbond_other4.375
r_mcangle_it4.326
r_mcangle_other4.319
r_dihedral_angle_1_deg3.303
r_mcbond_it3.025
r_mcbond_other2.967
r_angle_refined_deg1.82
r_angle_other_deg1.524
r_chiral_restr0.093
r_bond_refined_d0.013
r_gen_planes_refined0.008
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 Atoms380
Nucleic Acid Atoms
Solvent Atoms39
Heterogen Atoms1

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
Aimlessdata scaling
PHASERphasing