X-RAY DIFFRACTION

Starting Model(s)

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

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP295PEG 3350, magnesium chloride, Tris/HCl, sodium dithionite
Crystal Properties
Matthews coefficientSolvent content
2.6653.73

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 69.477α = 90
b = 147.963β = 103.51
c = 116.694γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M2015-05-20MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRL BEAMLINE BL12-20.9795SSRLBL12-2

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
11.72113.4698.50.10513.56.8238230
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)
11.721.7598.60.6842.77

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 REPLACEMENTTHROUGHOUT4WES1.72402263001187698.370.160580.159290.18488RANDOM29.257
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]
-1.570.452.6-1.12
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.852
r_dihedral_angle_4_deg21.554
r_dihedral_angle_3_deg13.777
r_long_range_B_other7.972
r_long_range_B_refined7.941
r_scangle_other6.976
r_dihedral_angle_1_deg6.011
r_scbond_it5.077
r_scbond_other5.077
r_mcangle_it4.187
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.852
r_dihedral_angle_4_deg21.554
r_dihedral_angle_3_deg13.777
r_long_range_B_other7.972
r_long_range_B_refined7.941
r_scangle_other6.976
r_dihedral_angle_1_deg6.011
r_scbond_it5.077
r_scbond_other5.077
r_mcangle_it4.187
r_mcangle_other4.187
r_mcbond_it3.387
r_mcbond_other3.387
r_angle_refined_deg1.521
r_angle_other_deg0.783
r_chiral_restr0.097
r_bond_refined_d0.013
r_gen_planes_refined0.008
r_gen_planes_other0.002
r_bond_other_d0.001
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 Atoms15106
Nucleic Acid Atoms
Solvent Atoms671
Heterogen Atoms96

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata scaling
Aimlessdata scaling
PHASERphasing