5LOY

Helical Assembly of a Designed Anbu Protein


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP2950.1 M HEPES-NaOH pH 7.0, 0.6 M NaF
Crystal Properties
Matthews coefficientSolvent content
3.1460.81

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 170.742α = 90
b = 170.742β = 90
c = 92.127γ = 90
Symmetry
Space GroupP 43 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M2015-04-27MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X10SA1.0SLSX10SA

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
12.538.799.80.1170.99918.9610.947607
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)
12.52.6598.90.9910.7892.510.7

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 REPLACEMENTTHROUGHOUT5LOX2.538.745226238199.660.18310.181070.22237RANDOM47.019
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]
0.610.61-1.22
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.727
r_dihedral_angle_4_deg17.685
r_dihedral_angle_3_deg15.738
r_long_range_B_refined6.224
r_long_range_B_other6.202
r_dihedral_angle_1_deg6.022
r_scangle_other4.153
r_mcangle_it3.236
r_mcangle_other3.236
r_scbond_it2.528
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.727
r_dihedral_angle_4_deg17.685
r_dihedral_angle_3_deg15.738
r_long_range_B_refined6.224
r_long_range_B_other6.202
r_dihedral_angle_1_deg6.022
r_scangle_other4.153
r_mcangle_it3.236
r_mcangle_other3.236
r_scbond_it2.528
r_scbond_other2.527
r_mcbond_it1.941
r_mcbond_other1.941
r_angle_refined_deg1.487
r_angle_other_deg0.995
r_chiral_restr0.083
r_bond_refined_d0.012
r_gen_planes_refined0.008
r_bond_other_d0.005
r_gen_planes_other0.005
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
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms7133
Nucleic Acid Atoms
Solvent Atoms371
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XDSdata scaling
MOLREPphasing