X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1EVAPORATION7.429335% PEG 1000, 0.1M Hepes, 50mM Li2SO4
Crystal Properties
Matthews coefficientSolvent content
2.2144.39

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 68.43α = 90
b = 103.027β = 93.36
c = 114.465γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS3 2M2017-11-01MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRF BEAMLINE BL17U11.07822SSRFBL17U1

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
11.7957.1398.812.77.1147112
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)
11.791.8498.70.8870.9610.3650.7372.26.8

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 REPLACEMENTTHROUGHOUT1.7957.13139387719798.370.172440.171860.18317RANDOM33.842
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]
0.140.39-0.520.33
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.529
r_dihedral_angle_4_deg20.235
r_dihedral_angle_3_deg13.057
r_dihedral_angle_1_deg6.263
r_long_range_B_refined5.228
r_long_range_B_other5.228
r_scangle_other2.27
r_mcangle_it1.699
r_mcangle_other1.699
r_angle_refined_deg1.556
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.529
r_dihedral_angle_4_deg20.235
r_dihedral_angle_3_deg13.057
r_dihedral_angle_1_deg6.263
r_long_range_B_refined5.228
r_long_range_B_other5.228
r_scangle_other2.27
r_mcangle_it1.699
r_mcangle_other1.699
r_angle_refined_deg1.556
r_scbond_it1.443
r_scbond_other1.441
r_mcbond_it1.048
r_mcbond_other1.048
r_angle_other_deg0.964
r_chiral_restr0.094
r_bond_refined_d0.012
r_gen_planes_refined0.008
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 Atoms11425
Nucleic Acid Atoms
Solvent Atoms521
Heterogen Atoms199

Software

Software
Software NamePurpose
REFMACrefinement
iMOSFLMdata reduction
Aimlessdata scaling
PHASERphasing