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 17% PEG4K 16% 2-propanol
Crystal Properties
Matthews coefficientSolvent content
2.2445.17

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 58.249α = 97.27
b = 58.382β = 91.53
c = 74.027γ = 105.61
Symmetry
Space GroupP 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS3 S 6M2018-07-05MSINGLE 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
11.9173.2895.40.9998.81.868830
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)
11.912.010.436

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 REPLACEMENTTHROUGHOUT7B531.9173.2865319351195.390.217410.216080.24193RANDOM51.58
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]
0.141.12-0.220.331.02-1.4
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.243
r_dihedral_angle_4_deg15.649
r_dihedral_angle_3_deg12.77
r_long_range_B_refined5.797
r_long_range_B_other5.795
r_dihedral_angle_1_deg5.407
r_scangle_other3.763
r_mcangle_it3.322
r_mcangle_other3.31
r_scbond_it2.345
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.243
r_dihedral_angle_4_deg15.649
r_dihedral_angle_3_deg12.77
r_long_range_B_refined5.797
r_long_range_B_other5.795
r_dihedral_angle_1_deg5.407
r_scangle_other3.763
r_mcangle_it3.322
r_mcangle_other3.31
r_scbond_it2.345
r_scbond_other2.345
r_mcbond_it2.084
r_mcbond_other2.084
r_angle_refined_deg1.038
r_angle_other_deg0.979
r_chiral_restr0.057
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 Atoms7284
Nucleic Acid Atoms
Solvent Atoms206
Heterogen Atoms58

Software

Software
Software NamePurpose
REFMACrefinement
xia2data reduction
xia2data scaling
PHASERphasing