X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP2930.1M sodium acetate 0.2M lithium sulphate 8-10% PEG 6000
Crystal Properties
Matthews coefficientSolvent content
3.5565.39

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 42.09α = 90
b = 113.68β = 90
c = 130.96γ = 90
Symmetry
Space GroupI 2 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M2017-02-03MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I040.9795DiamondI04

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
12.2658.6498.70.07715.85.815014
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)
12.262.3387.60.9353.3

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 REPLACEMENTTHROUGHOUT2.2656.91423478098.680.21380.2110.2646RANDOM41.752
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]
-1.21.55-0.35
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.244
r_dihedral_angle_4_deg18.963
r_dihedral_angle_3_deg16.744
r_dihedral_angle_1_deg9.582
r_mcangle_it5.627
r_mcbond_it3.644
r_mcbond_other3.644
r_angle_other_deg3.068
r_angle_refined_deg2.019
r_chiral_restr0.088
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.244
r_dihedral_angle_4_deg18.963
r_dihedral_angle_3_deg16.744
r_dihedral_angle_1_deg9.582
r_mcangle_it5.627
r_mcbond_it3.644
r_mcbond_other3.644
r_angle_other_deg3.068
r_angle_refined_deg2.019
r_chiral_restr0.088
r_bond_other_d0.035
r_gen_planes_other0.017
r_bond_refined_d0.014
r_gen_planes_refined0.012
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1546
Nucleic Acid Atoms
Solvent Atoms43
Heterogen Atoms24

Software

Software
Software NamePurpose
REFMACrefinement
PDB_EXTRACTdata extraction
xia2data reduction
Aimlessdata scaling
PHASERphasing