6Q5Q

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


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP2980.2M potassium/sodium tartrate tetrahydrate 20% w/v PEG 3350.
Crystal Properties
Matthews coefficientSolvent content
1.7429.18

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 28.57α = 90
b = 29.35β = 90
c = 55.722γ = 90
Symmetry
Space GroupI 2 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray80CCDADSC QUANTUM 3152010-05-17MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I020.9795DiamondI02

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
11.0820.4799.70.0740.0770.0210.99917.512.810348
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.081.1494.70.7060.7370.94356.212.2

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 DIFFRACTIONAB INITIO PHASINGTHROUGHOUT1.0816.5981849799.730.135310.134720.14659RANDOM14.091
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]
1.31-0.56-0.75
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg46.401
r_dihedral_angle_3_deg9.671
r_rigid_bond_restr4.184
r_dihedral_angle_1_deg4.025
r_scangle_other3.583
r_long_range_B_refined3.418
r_scbond_it2.895
r_long_range_B_other2.88
r_scbond_other2.863
r_angle_refined_deg2.222
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg46.401
r_dihedral_angle_3_deg9.671
r_rigid_bond_restr4.184
r_dihedral_angle_1_deg4.025
r_scangle_other3.583
r_long_range_B_refined3.418
r_scbond_it2.895
r_long_range_B_other2.88
r_scbond_other2.863
r_angle_refined_deg2.222
r_angle_other_deg1.78
r_mcangle_it0.987
r_mcangle_other0.951
r_mcbond_it0.739
r_mcbond_other0.678
r_chiral_restr0.16
r_bond_refined_d0.021
r_gen_planes_refined0.013
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_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms238
Nucleic Acid Atoms
Solvent Atoms34
Heterogen Atoms10

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
ACORNphasing