6I1J

Selective formation of trinuclear transition metal centers in a trimeric helical peptide


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP8.52930.09 M TRIS pH 8.5, 0.18 M LiSO4, 36% v/v PEG400, 5% v/v Jeffamine M-600
Crystal Properties
Matthews coefficientSolvent content
2.0539.92

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 30.517α = 90
b = 30.517β = 90
c = 106.035γ = 120
Symmetry
Space GroupP 63 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS3 6M2017-02-10MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID30B1.34765ESRFID30B

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)Rpim I (All)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
12.3523.6499.90.011127.229.61493
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Rpim I (All)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.352.541000.4240.9161.931

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 DIFFRACTIONSADTHROUGHOUT2.3523.64133813999.80.267390.265860.28441RANDOM119.165
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]
3.831.923.83-12.43
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg45.625
r_dihedral_angle_3_deg22.196
r_scangle_other15.372
r_mcangle_it13.774
r_mcangle_other13.755
r_scbond_it10.167
r_mcbond_it10.153
r_mcbond_other10.141
r_scbond_other10.122
r_dihedral_angle_1_deg5.781
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg45.625
r_dihedral_angle_3_deg22.196
r_scangle_other15.372
r_mcangle_it13.774
r_mcangle_other13.755
r_scbond_it10.167
r_mcbond_it10.153
r_mcbond_other10.141
r_scbond_other10.122
r_dihedral_angle_1_deg5.781
r_angle_refined_deg1.48
r_angle_other_deg1.42
r_chiral_restr0.057
r_bond_refined_d0.011
r_gen_planes_other0.011
r_gen_planes_refined0.007
r_bond_other_d0.001
r_dihedral_angle_4_deg
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 Atoms229
Nucleic Acid Atoms
Solvent Atoms3
Heterogen Atoms1

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
Aimlessdata scaling
Arcimboldophasing
CRANK2phasing