5N7X

CRYSTAL STRUCTURE OF STREPTAVIDIN WITH PEPTIDE EWVHPQFEQKAK


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP6.52930.1M Magnesium acetate 0.1M Sodium cacodylate pH 6.5 15% PEG6000
Crystal Properties
Matthews coefficientSolvent content
1.8332.97

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 57.913α = 96.31
b = 64.806β = 97.15
c = 81.156γ = 84.09
Symmetry
Space GroupP 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M-F2015-07-01MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X10SA0.9999SLSX10SA

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
11.1280.1390.40.0310.9910.031.66403025
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)
11.121.2286.10.540.370.941.58

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 REPLACEMENTTHROUGHOUT1.1280.133828152017890.360.161490.160230.18554RANDOM18.773
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]
-0.25-1-0.24-0.160.950.08
RMS Deviations
KeyRefinement Restraint Deviation
r_sphericity_free32.327
r_dihedral_angle_2_deg28.554
r_dihedral_angle_4_deg15.987
r_sphericity_bonded11.585
r_dihedral_angle_3_deg10.586
r_dihedral_angle_1_deg6.671
r_long_range_B_refined3.405
r_long_range_B_other2.783
r_scangle_other2.576
r_rigid_bond_restr2.438
RMS Deviations
KeyRefinement Restraint Deviation
r_sphericity_free32.327
r_dihedral_angle_2_deg28.554
r_dihedral_angle_4_deg15.987
r_sphericity_bonded11.585
r_dihedral_angle_3_deg10.586
r_dihedral_angle_1_deg6.671
r_long_range_B_refined3.405
r_long_range_B_other2.783
r_scangle_other2.576
r_rigid_bond_restr2.438
r_mcangle_it2.204
r_mcangle_other2.204
r_scbond_it2.171
r_scbond_other2.171
r_mcbond_it1.743
r_mcbond_other1.742
r_angle_refined_deg1.58
r_angle_other_deg0.937
r_chiral_restr0.113
r_bond_refined_d0.014
r_gen_planes_refined0.009
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 Atoms8074
Nucleic Acid Atoms
Solvent Atoms1270
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
SADABSdata scaling
PHASERphasing