4UUJ

POTASSIUM CHANNEL KCSA-FAB WITH TETRAHEXYLAMMONIUM


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1K4CPDB ENTRY 1K4C

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
15.4CRYSTALLIZATION CONDITIONS: 18-25% PEG400, 50 MM SODIUM REMARK 280 ACETATE, 50 MM MAGNESIUM ACETATE, pH 5.4
Crystal Properties
Matthews coefficientSolvent content
3.7166.8

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 154.615α = 90
b = 154.615β = 90
c = 75.953γ = 90
Symmetry
Space GroupI 4

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCH2007-11-19MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 22-IDAPS22-ID

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
12.45098.10.0517.13.3132854-3
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)
12.42.5497.70.582.13.31

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (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 REPLACEMENTTHROUGHOUTPDB ENTRY 1K4C2.428.6432852173298.230.194360.191480.24823RANDOM71.704
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]
0.030.03-0.07
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.154
r_dihedral_angle_4_deg21.72
r_dihedral_angle_3_deg19.314
r_mcangle_it8.27
r_dihedral_angle_1_deg7.098
r_scbond_it5.936
r_mcbond_it5.586
r_mcbond_other5.585
r_angle_refined_deg1.697
r_angle_other_deg0.833
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.154
r_dihedral_angle_4_deg21.72
r_dihedral_angle_3_deg19.314
r_mcangle_it8.27
r_dihedral_angle_1_deg7.098
r_scbond_it5.936
r_mcbond_it5.586
r_mcbond_other5.585
r_angle_refined_deg1.697
r_angle_other_deg0.833
r_chiral_restr0.086
r_bond_refined_d0.014
r_gen_planes_refined0.008
r_bond_other_d0.001
r_gen_planes_other0.001
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_mcangle_other
r_scbond_other
r_scangle_it
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 Atoms4091
Nucleic Acid Atoms
Solvent Atoms87
Heterogen Atoms128

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
PHASERphasing