X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP29318% (w/v) PEG8000, 200mM calcium acetate, 100mM sodium cacodylate pH 6.5
Crystal Properties
Matthews coefficientSolvent content
2.0640.37

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 112.83α = 90
b = 112.83β = 90
c = 66.77γ = 120
Symmetry
Space GroupH 3

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M2016-02-05MSINGLE 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)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
12.1956.4195.70.0740.99812.84.615629
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.192.2574.40.7160.4772.5

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 REPLACEMENTTHROUGHOUT2.1956.411486376695.720.184070.181520.22892RANDOM40.916
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]
-0.8-0.4-0.82.58
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.89
r_dihedral_angle_4_deg19.229
r_dihedral_angle_3_deg15.032
r_dihedral_angle_1_deg6.386
r_long_range_B_refined4.068
r_long_range_B_other3.955
r_scangle_other2.168
r_mcangle_it1.643
r_mcangle_other1.642
r_angle_refined_deg1.612
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.89
r_dihedral_angle_4_deg19.229
r_dihedral_angle_3_deg15.032
r_dihedral_angle_1_deg6.386
r_long_range_B_refined4.068
r_long_range_B_other3.955
r_scangle_other2.168
r_mcangle_it1.643
r_mcangle_other1.642
r_angle_refined_deg1.612
r_scbond_it1.412
r_scbond_other1.288
r_angle_other_deg1.021
r_mcbond_it0.986
r_mcbond_other0.985
r_chiral_restr0.094
r_bond_refined_d0.013
r_gen_planes_refined0.006
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 Atoms2305
Nucleic Acid Atoms
Solvent Atoms85
Heterogen Atoms43

Software

Software
Software NamePurpose
REFMACrefinement
xia2data reduction
Aimlessdata scaling
PHASERphasing