5JS4

Crystal structure of phiAB6 tailspike


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP72931.0M sodium malonate
Crystal Properties
Matthews coefficientSolvent content
2.8156.18

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 135.018α = 90
b = 77.98β = 100.46
c = 248.08γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDRAYONIX MX300HE2013-11-22MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONNSRRC BEAMLINE BL15A11.0NSRRCBL15A1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)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
11.482096.60.05434.374062682
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.481.5395.30.6063.37.6

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 DIFFRACTIONSADTHROUGHOUT1.4819.983753751984993.880.136550.135520.15588RANDOM16.325
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]
0.45-0.130.32-0.7
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.119
r_sphericity_free27.783
r_dihedral_angle_4_deg12.001
r_dihedral_angle_3_deg9.589
r_sphericity_bonded6.251
r_dihedral_angle_1_deg6.15
r_long_range_B_refined2.792
r_rigid_bond_restr1.896
r_long_range_B_other1.691
r_angle_refined_deg1.062
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.119
r_sphericity_free27.783
r_dihedral_angle_4_deg12.001
r_dihedral_angle_3_deg9.589
r_sphericity_bonded6.251
r_dihedral_angle_1_deg6.15
r_long_range_B_refined2.792
r_rigid_bond_restr1.896
r_long_range_B_other1.691
r_angle_refined_deg1.062
r_scangle_other0.925
r_mcangle_it0.772
r_mcangle_other0.772
r_scbond_it0.77
r_scbond_other0.769
r_angle_other_deg0.707
r_mcbond_it0.588
r_mcbond_other0.588
r_chiral_restr0.064
r_bond_refined_d0.004
r_gen_planes_refined0.003
r_bond_other_d0.001
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 Atoms12537
Nucleic Acid Atoms
Solvent Atoms2786
Heterogen Atoms63

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling
PHENIXphasing