X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2H6X2H6X, 3P0G
experimental modelPDB 3P0G2H6X, 3P0G

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP7.52910.1 M Hepes-NaOH pH7.5 and 21-24% PEG1500
Crystal Properties
Matthews coefficientSolvent content
3.7667.32

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 116.513α = 90
b = 119.699β = 90
c = 129.156γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS3 S 6M2015-11-13MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID290.919ESRFID29

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
12.741.0899.44.915.850091
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.72.79

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 REPLACEMENTTHROUGHOUT2H6X, 3P0G2.741.0828040141658.750.242670.240880.27826RANDOM62.898
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]
-0.540.420.12
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.823
r_dihedral_angle_4_deg17.874
r_dihedral_angle_3_deg13.303
r_long_range_B_refined7.748
r_long_range_B_other7.748
r_mcangle_it5.261
r_mcangle_other5.26
r_dihedral_angle_1_deg5.023
r_scangle_other4.739
r_mcbond_it3.103
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.823
r_dihedral_angle_4_deg17.874
r_dihedral_angle_3_deg13.303
r_long_range_B_refined7.748
r_long_range_B_other7.748
r_mcangle_it5.261
r_mcangle_other5.26
r_dihedral_angle_1_deg5.023
r_scangle_other4.739
r_mcbond_it3.103
r_mcbond_other3.102
r_scbond_it2.675
r_scbond_other2.675
r_angle_refined_deg1.286
r_angle_other_deg0.888
r_chiral_restr0.061
r_bond_refined_d0.009
r_gen_planes_refined0.004
r_bond_other_d0.001
r_gen_planes_other0.001
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 Atoms8014
Nucleic Acid Atoms
Solvent Atoms14
Heterogen Atoms252

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
Aimlessdata scaling
PHASERphasing