X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 7B53 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP5.52940.1M citrate pH 5.5 19% PEG4K 20% 2-propanol
Crystal Properties
Matthews coefficientSolvent content
2.2445.15

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 58.283α = 97.08
b = 58.403β = 91.46
c = 73.882γ = 105.59
Symmetry
Space GroupP 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS3 S 6M2018-07-13MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I04-10.91587DiamondI04-1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
11.8456.195.40.9995.21.876929
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.841.940.423

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (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 REPLACEMENTTHROUGHOUT7B531.8956.167865366896.030.209670.207680.24616RANDOM45.067
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]
0.562.39-0.530.360.41-2.28
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.49
r_dihedral_angle_4_deg13.186
r_dihedral_angle_3_deg12.387
r_long_range_B_other8.497
r_long_range_B_refined8.494
r_scangle_other6.48
r_dihedral_angle_1_deg5.362
r_mcangle_it5.138
r_mcangle_other5.138
r_scbond_it4.348
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.49
r_dihedral_angle_4_deg13.186
r_dihedral_angle_3_deg12.387
r_long_range_B_other8.497
r_long_range_B_refined8.494
r_scangle_other6.48
r_dihedral_angle_1_deg5.362
r_mcangle_it5.138
r_mcangle_other5.138
r_scbond_it4.348
r_scbond_other4.348
r_mcbond_it3.777
r_mcbond_other3.777
r_angle_refined_deg1.055
r_angle_other_deg0.989
r_chiral_restr0.059
r_bond_refined_d0.006
r_gen_planes_refined0.003
r_bond_other_d0.001
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms7322
Nucleic Acid Atoms
Solvent Atoms271
Heterogen Atoms76

Software

Software
Software NamePurpose
REFMACrefinement
xia2data reduction
xia2data scaling
PHASERphasing