5I5D

Salmonella global domain 245


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP5.5293in 0.1 M Bis-tris pH 5.5 and 16% PEG3350

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 51.6α = 90
b = 196.09β = 95.79
c = 70.27γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray177PIXELDECTRIS PILATUS 6M-F2015-10-01MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I020.9796DiamondI02

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
11.6498.495.115.511.8
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)
11.641.6890.50.21.2

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 DIFFRACTIONSADTHROUGHOUT1.6498.04137670730585.80.1940.1920.222RANDOM27.09
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]
-8.14-1.02-5.4313.57
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.953
r_dihedral_angle_4_deg19.263
r_dihedral_angle_3_deg15.61
r_dihedral_angle_1_deg6.956
r_long_range_B_refined6.693
r_long_range_B_other6.5
r_scangle_other3.444
r_mcangle_it2.722
r_mcangle_other2.722
r_scbond_it2.299
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.953
r_dihedral_angle_4_deg19.263
r_dihedral_angle_3_deg15.61
r_dihedral_angle_1_deg6.956
r_long_range_B_refined6.693
r_long_range_B_other6.5
r_scangle_other3.444
r_mcangle_it2.722
r_mcangle_other2.722
r_scbond_it2.299
r_scbond_other2.299
r_angle_other_deg2.071
r_angle_refined_deg1.967
r_mcbond_it1.702
r_mcbond_other1.701
r_chiral_restr0.145
r_bond_refined_d0.017
r_bond_other_d0.013
r_gen_planes_refined0.012
r_gen_planes_other0.01
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 Atoms10744
Nucleic Acid Atoms
Solvent Atoms1243
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XDSdata scaling
SHELXDEphasing