7K3X

SGMGCIT segment 58-64 from Keratin-8 with G62C mutation


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
in silico modelOtherideal beta strand

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.52980.2M sodium citrate tribasic dehydrate, 0.1M HEPES (pH 7.5), 20% v/v 2-propanol
Crystal Properties
Matthews coefficientSolvent content
1.6525.32

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 4.74α = 90
b = 46.17β = 103.33
c = 10.33γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M-F2018-06-26MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 24-ID-C0.9791APS24-ID-C

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)Rpim I (All)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
11.710093.50.1920.2190.1024.34.4472
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)Rpim I (All)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.71.7671.40.9471.1490.6360.0262.6

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-WorkR-FreeMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTFREE R-VALUEideal beta strand1.70523.0864484595.1170.2470.24680.248122.999
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]
-11.407-4.2621.13410.273
RMS Deviations
KeyRefinement Restraint Deviation
r_lrange_it18.747
r_lrange_other18.717
r_dihedral_angle_3_deg17.662
r_scangle_it14.861
r_scangle_other14.583
r_scbond_it12.934
r_scbond_other12.609
r_dihedral_angle_1_deg9.503
r_mcangle_it8.142
r_mcangle_other8.003
RMS Deviations
KeyRefinement Restraint Deviation
r_lrange_it18.747
r_lrange_other18.717
r_dihedral_angle_3_deg17.662
r_scangle_it14.861
r_scangle_other14.583
r_scbond_it12.934
r_scbond_other12.609
r_dihedral_angle_1_deg9.503
r_mcangle_it8.142
r_mcangle_other8.003
r_mcbond_other4.858
r_mcbond_it4.788
r_angle_refined_deg1.908
r_angle_other_deg1.593
r_nbd_other0.332
r_xyhbond_nbd_refined0.243
r_symmetry_nbd_refined0.237
r_symmetry_nbd_other0.203
r_nbtor_refined0.137
r_nbd_refined0.083
r_symmetry_nbtor_other0.077
r_chiral_restr0.07
r_bond_other_d0.061
r_bond_refined_d0.011
r_gen_planes_refined0.005
r_gen_planes_other
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms44
Nucleic Acid Atoms
Solvent Atoms1
Heterogen Atoms4

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
PHASERphasing
REFMACrefinement
PDB_EXTRACTdata extraction