5I5B

quasi racemic structure of allo-Thr13-ShK and D-ShK


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 4LFS 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.52920.2 M Lithium sulfate monohydrate, 0.1 M HEPES pH 7.5, 25% w/v Polyethylene glycol 3,350 NaCl
Crystal Properties
Matthews coefficientSolvent content
1.7730.61

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 21.457α = 113.82
b = 24.935β = 90.42
c = 29.935γ = 98.98
Symmetry
Space GroupP 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M-F2015-03-25MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 24-ID-C0.7749APS24-ID-C

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
10.927.3830.03713.43.447481
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)
10.90.9181.90.2843.73.1

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 REPLACEMENTTHROUGHOUT4LFS0.927.333600181085.420.113240.112470.12753RANDOM7.276
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]
-0.2-0.06-0.10.230.20.11
RMS Deviations
KeyRefinement Restraint Deviation
r_sphericity_free65.461
r_dihedral_angle_2_deg18.599
r_dihedral_angle_4_deg17.814
r_dihedral_angle_3_deg16.301
r_sphericity_bonded10.419
r_dihedral_angle_1_deg7.933
r_rigid_bond_restr6.675
r_angle_refined_deg2.876
r_chiral_restr2.005
r_angle_other_deg1.746
RMS Deviations
KeyRefinement Restraint Deviation
r_sphericity_free65.461
r_dihedral_angle_2_deg18.599
r_dihedral_angle_4_deg17.814
r_dihedral_angle_3_deg16.301
r_sphericity_bonded10.419
r_dihedral_angle_1_deg7.933
r_rigid_bond_restr6.675
r_angle_refined_deg2.876
r_chiral_restr2.005
r_angle_other_deg1.746
r_bond_refined_d0.03
r_gen_planes_refined0.017
r_gen_planes_other0.004
r_bond_other_d0.003
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_mcbond_it
r_mcbond_other
r_mcangle_it
r_mcangle_other
r_scbond_it
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms556
Nucleic Acid Atoms
Solvent Atoms102
Heterogen Atoms30

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XDSdata scaling
PHASERphasing