8C28 | pdb_00008c28

14-3-3 in complex with PyrinpS208pS242


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental model 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP2770.19 M CaCl 2 , 5% glycerol, 26% PEG 400, 0.095 M HEPES, pH 7.5
Crystal Properties
Matthews coefficientSolvent content
2.6954.35

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 63.443α = 90
b = 80.689β = 90
c = 142.393γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS3 6M2019-04-18MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I240.9686DiamondI24

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)CC (Half)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
11.65099.50.99611.35.296682
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.61.630.6760.8

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Work (Depositor)R-Work (DCC)R-Free (Depositor)R-Free (DCC)Mean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTFREE R-VALUE1.649.92396576486599.4780.1810.17930.190.2130.2236.258
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]
-1.1633.305-2.142
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.575
r_dihedral_angle_4_deg18.488
r_dihedral_angle_3_deg13.83
r_lrange_it8.392
r_lrange_other8.232
r_scangle_it6.802
r_scangle_other6.801
r_dihedral_angle_1_deg5.506
r_scbond_it4.657
r_scbond_other4.656
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.575
r_dihedral_angle_4_deg18.488
r_dihedral_angle_3_deg13.83
r_lrange_it8.392
r_lrange_other8.232
r_scangle_it6.802
r_scangle_other6.801
r_dihedral_angle_1_deg5.506
r_scbond_it4.657
r_scbond_other4.656
r_mcangle_it4.377
r_mcangle_other4.372
r_mcbond_it3.159
r_mcbond_other3.139
r_angle_refined_deg1.657
r_angle_other_deg1.508
r_symmetry_nbd_refined0.33
r_nbd_other0.297
r_symmetry_xyhbond_nbd_refined0.22
r_nbd_refined0.217
r_xyhbond_nbd_refined0.188
r_symmetry_nbd_other0.17
r_nbtor_refined0.168
r_chiral_restr0.09
r_symmetry_nbtor_other0.084
r_chiral_restr_other0.037
r_symmetry_xyhbond_nbd_other0.035
r_bond_refined_d0.012
r_gen_planes_refined0.009
r_bond_other_d0.001
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3794
Nucleic Acid Atoms
Solvent Atoms564
Heterogen Atoms19

Software

Software
Software NamePurpose
REFMACrefinement
DIALSdata reduction
DIALSdata scaling
PHASERphasing