5N8B

CRYSTAL STRUCTURE OF STREPTAVIDIN WITH PEPTIDE AFPDYLAEYHGG


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP52930.1M Magnesium chloride 0.1M Sodium citrate pH 5 15% PEG4000
Crystal Properties
Matthews coefficientSolvent content
2.2645.59

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 51.319α = 90
b = 65.763β = 103.72
c = 78.133γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M-F2015-08-19MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X10SA0.77491SLSX10SA

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (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
11.0375.999.50.0450.9999.443.38235380
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.031.1299.70.650.3673.33

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 REPLACEMENTTHROUGHOUT1.0375.92353801221899.70.139040.138180.15537RANDOM14.495
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]
0.56-0.08-0.41-0.1
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg30.556
r_sphericity_free21.298
r_dihedral_angle_4_deg15.644
r_dihedral_angle_3_deg10.181
r_dihedral_angle_1_deg7.031
r_sphericity_bonded5.163
r_long_range_B_refined2.585
r_long_range_B_other1.701
r_angle_refined_deg1.369
r_scangle_other0.989
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg30.556
r_sphericity_free21.298
r_dihedral_angle_4_deg15.644
r_dihedral_angle_3_deg10.181
r_dihedral_angle_1_deg7.031
r_sphericity_bonded5.163
r_long_range_B_refined2.585
r_long_range_B_other1.701
r_angle_refined_deg1.369
r_scangle_other0.989
r_mcangle_it0.898
r_mcangle_other0.898
r_angle_other_deg0.886
r_rigid_bond_restr0.808
r_scbond_it0.787
r_scbond_other0.787
r_mcbond_it0.658
r_mcbond_other0.658
r_chiral_restr0.087
r_bond_refined_d0.007
r_gen_planes_refined0.006
r_bond_other_d0.002
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_scangle_it
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4013
Nucleic Acid Atoms
Solvent Atoms964
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
SADABSdata scaling
PHASERphasing