5A40 | pdb_00005a40

Crystal structure of a dual topology fluoride ion channel.


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
18.536-41% PEG 550 MME, 0.2M MGCL, 0.1M TRIS-HCL, PH 8.5
Crystal Properties
Matthews coefficientSolvent content
5.3977

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 146.79α = 90
b = 183.7β = 90
c = 72.88γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M2014-03-10MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I04DiamondI04

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
13.64899.60.0910.66.323518283.9
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)
13.63.7990.632.66.7

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Cut-off Sigma (F)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-Work (Depositor)R-Work (DCC)R-Free (Depositor)R-Free (DCC)R-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONSADTHROUGHOUTNONE3.6114.708222219113494.1880.2360.23480.240.26970.28RANDOM78.589
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]
-0.282-0.4150.697
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.197
r_dihedral_angle_3_deg20.343
r_dihedral_angle_4_deg19.741
r_mcangle_it9.546
r_scangle_it8.903
r_dihedral_angle_1_deg7.697
r_mcbond_it5.961
r_mcbond_other5.96
r_scbond_it5.533
r_angle_refined_deg1.531
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.197
r_dihedral_angle_3_deg20.343
r_dihedral_angle_4_deg19.741
r_mcangle_it9.546
r_scangle_it8.903
r_dihedral_angle_1_deg7.697
r_mcbond_it5.961
r_mcbond_other5.96
r_scbond_it5.533
r_angle_refined_deg1.531
r_angle_other_deg1.125
r_nbd_other0.329
r_nbd_refined0.241
r_nbtor_refined0.201
r_xyhbond_nbd_refined0.132
r_chiral_restr0.088
r_bond_refined_d0.011
r_gen_planes_refined0.009
r_gen_planes_other0.006
r_bond_other_d0.005
r_nbtor_other
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_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms6484
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms4

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
Aimlessdata scaling
SHELXphasing