X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 4I91 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP7.42910.2 M Sodium Chloride 0.1 M HEPES 25% w/v Polyethylene glycol 3350
Crystal Properties
Matthews coefficientSolvent content
3.2462.02

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 77.49α = 90
b = 77.49β = 90
c = 202.15γ = 120
Symmetry
Space GroupP 32

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMarm2016-04-16MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRL BEAMLINE BL9-20.97946SSRLBL9-2

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Sym 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
11.9340.4396.20.0499.73.198894
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)
11.932.0397.70.2293.23.114692

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 REPLACEMENTTHROUGHOUT4I911.9340.4394042485296.190.175220.173370.20993RANDOM26.458
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]
0.640.320.64-0.96
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.032
r_dihedral_angle_4_deg20.16
r_dihedral_angle_3_deg14.659
r_dihedral_angle_1_deg6.071
r_scangle_it5.703
r_scbond_it3.719
r_mcangle_it2.455
r_angle_refined_deg2.199
r_mcbond_it1.424
r_chiral_restr0.17
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.032
r_dihedral_angle_4_deg20.16
r_dihedral_angle_3_deg14.659
r_dihedral_angle_1_deg6.071
r_scangle_it5.703
r_scbond_it3.719
r_mcangle_it2.455
r_angle_refined_deg2.199
r_mcbond_it1.424
r_chiral_restr0.17
r_bond_refined_d0.03
r_gen_planes_refined0.012
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
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_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms7416
Nucleic Acid Atoms
Solvent Atoms481
Heterogen Atoms222

Software

Software
Software NamePurpose
REFMACrefinement
Cootmodel building
PHASERphasing
iMOSFLMdata reduction
SCALAdata scaling