X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP4.6277100 mM Sodium Acetate pH 4.6, 200mM Ammonium Acetate, 22% PEG 3350
Crystal Properties
Matthews coefficientSolvent content
2.2244.61

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 29.23α = 93.99
b = 57.512β = 96.08
c = 101.094γ = 107.7
Symmetry
Space GroupP 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS3 6M2017-11-19MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID30B0.9763ESRFID30B

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)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
12.250.0296.780.0690.081990.043690.9979.743.510610830520
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)Rpim I (All)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.22.27995.920.36760.43470.22930.9253.023.510728

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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT2.250.0229031149796.890.261050.259010.30141RANDOM46.873
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]
1.070.040.361.05-1.02-2.01
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.186
r_dihedral_angle_4_deg23.972
r_dihedral_angle_3_deg16.652
r_dihedral_angle_1_deg7.052
r_long_range_B_refined5.37
r_long_range_B_other5.37
r_scangle_other1.787
r_angle_refined_deg1.652
r_mcangle_it1.569
r_mcangle_other1.564
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.186
r_dihedral_angle_4_deg23.972
r_dihedral_angle_3_deg16.652
r_dihedral_angle_1_deg7.052
r_long_range_B_refined5.37
r_long_range_B_other5.37
r_scangle_other1.787
r_angle_refined_deg1.652
r_mcangle_it1.569
r_mcangle_other1.564
r_angle_other_deg1.239
r_scbond_it1.087
r_scbond_other1.087
r_mcbond_it0.943
r_mcbond_other0.932
r_chiral_restr0.063
r_bond_refined_d0.008
r_gen_planes_refined0.006
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
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4949
Nucleic Acid Atoms
Solvent Atoms148
Heterogen Atoms92

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
Aimlessdata scaling
PHASERphasing