4YEI

Beta1mut synthetic solenoid protein


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.529180 mM MES pH 6.5, 128 mM magnesium sulfate.
Crystal Properties
Matthews coefficientSolvent content
3.5565.38

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 110.36α = 90
b = 115.96β = 90
c = 164.12γ = 90
Symmetry
Space GroupI 2 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDRIGAKU SATURN 944+2011-07-29MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU MICROMAX-007 HF1.541870

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
13.5537.4398.030.164.83214.661271612716
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)
13.553.6597.981.032.084.69

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 REPLACEMENTTHROUGHOUT3.5537.431209362397.540.219670.218380.24494RANDOM105.716
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]
-1.460.161.3
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.354
r_dihedral_angle_4_deg16.376
r_dihedral_angle_3_deg15.792
r_dihedral_angle_1_deg4.649
r_long_range_B_refined2.215
r_long_range_B_other2.215
r_angle_refined_deg1.617
r_angle_other_deg1.265
r_scangle_other0.715
r_scbond_it0.415
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.354
r_dihedral_angle_4_deg16.376
r_dihedral_angle_3_deg15.792
r_dihedral_angle_1_deg4.649
r_long_range_B_refined2.215
r_long_range_B_other2.215
r_angle_refined_deg1.617
r_angle_other_deg1.265
r_scangle_other0.715
r_scbond_it0.415
r_scbond_other0.415
r_mcangle_it0.414
r_mcangle_other0.414
r_mcbond_it0.235
r_mcbond_other0.235
r_chiral_restr0.096
r_bond_refined_d0.016
r_bond_other_d0.007
r_gen_planes_refined0.007
r_gen_planes_other0.005
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 Atoms4746
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
xia2data reduction
xia2data scaling
PHASERphasing