5LOS

Piriformospora indica PIIN_05872


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP295200 mM ammonium sulfate, 100 mM sodium citrate pH 5.6, 15%(w/v) PEG 4000
Crystal Properties
Matthews coefficientSolvent content
2.6152.91

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 52.37α = 90
b = 52.37β = 90
c = 198.13γ = 90
Symmetry
Space GroupI 41 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M2011-11-26MSINGLE 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)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
123798.90.04416.663.479761
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)
122.1297.10.5262.323.49

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 DIFFRACTIONSADTHROUGHOUT234.69903172998.990.207110.204030.24461RANDOM40.969
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]
-0.54-0.541.08
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.757
r_dihedral_angle_3_deg13.248
r_dihedral_angle_4_deg12.626
r_long_range_B_refined7.938
r_long_range_B_other7.795
r_dihedral_angle_1_deg6.334
r_scangle_other5.585
r_scbond_it3.801
r_scbond_other3.792
r_mcangle_it3.269
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.757
r_dihedral_angle_3_deg13.248
r_dihedral_angle_4_deg12.626
r_long_range_B_refined7.938
r_long_range_B_other7.795
r_dihedral_angle_1_deg6.334
r_scangle_other5.585
r_scbond_it3.801
r_scbond_other3.792
r_mcangle_it3.269
r_mcangle_other3.269
r_mcbond_it2.647
r_mcbond_other2.634
r_angle_refined_deg1.825
r_angle_other_deg0.961
r_chiral_restr0.131
r_bond_refined_d0.018
r_gen_planes_refined0.009
r_bond_other_d0.002
r_gen_planes_other0.002
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 Atoms696
Nucleic Acid Atoms
Solvent Atoms84
Heterogen Atoms6

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XDSdata scaling
SHELXDEphasing