2B1F

Antiparallel four-stranded coiled coil specified by a 3-3-1 hydrophobic heptad repeat


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP8.2295Ethanol, Tris-HCl, pH 8.2, VAPOR DIFFUSION, HANGING DROP, temperature 295.0K
Crystal Properties
Matthews coefficientSolvent content
2.242.9

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 47.658α = 90
b = 47.702β = 90
c = 56.522γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 42004-11-10MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONNSLS BEAMLINE X4A0.9788NSLSX4A

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)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
11.536.598.70.04218.65.7209392093920.8
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
1.51.5599.90.2766.15.42067

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1.536.472093920939213298.70.237940.237940.232980.28277RANDOM23.684
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]
-0.25-0.751
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.029
r_dihedral_angle_4_deg17.869
r_dihedral_angle_3_deg15.373
r_dihedral_angle_1_deg3.832
r_scangle_it3.671
r_scbond_it2.584
r_mcangle_it1.469
r_angle_refined_deg1.29
r_mcbond_it0.91
r_nbtor_refined0.296
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.029
r_dihedral_angle_4_deg17.869
r_dihedral_angle_3_deg15.373
r_dihedral_angle_1_deg3.832
r_scangle_it3.671
r_scbond_it2.584
r_mcangle_it1.469
r_angle_refined_deg1.29
r_mcbond_it0.91
r_nbtor_refined0.296
r_nbd_refined0.215
r_xyhbond_nbd_refined0.14
r_symmetry_hbond_refined0.134
r_symmetry_vdw_refined0.125
r_chiral_restr0.07
r_bond_refined_d0.011
r_gen_planes_refined0.005
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms980
Nucleic Acid Atoms
Solvent Atoms117
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
SOLVEphasing