X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 3IIX 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP293PEG4000, Lithium sulfate, CHAPS, TrisHCl
Crystal Properties
Matthews coefficientSolvent content
2.1943.79

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 51.23α = 90
b = 79.09β = 90
c = 86.1γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315r2013-07-12MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE BM30A0.979ESRFBM30A

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
11.474498.48.052.959781
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.471.560.683

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 REPLACEMENTTHROUGHOUT3IIX1.4738.4756772300999.430.166050.1650.18654RANDOM18.886
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]
0.840.21-1.04
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.188
r_dihedral_angle_4_deg18.569
r_dihedral_angle_3_deg12.68
r_long_range_B_refined6.144
r_long_range_B_other6.144
r_dihedral_angle_1_deg6.143
r_scangle_other4.014
r_scbond_it2.744
r_scbond_other2.743
r_angle_refined_deg2.296
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.188
r_dihedral_angle_4_deg18.569
r_dihedral_angle_3_deg12.68
r_long_range_B_refined6.144
r_long_range_B_other6.144
r_dihedral_angle_1_deg6.143
r_scangle_other4.014
r_scbond_it2.744
r_scbond_other2.743
r_angle_refined_deg2.296
r_mcangle_it2.286
r_mcangle_other2.285
r_mcbond_it1.682
r_mcbond_other1.682
r_angle_other_deg1.261
r_chiral_restr0.157
r_bond_refined_d0.022
r_gen_planes_refined0.011
r_gen_planes_other0.006
r_bond_other_d0.004
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 Atoms2742
Nucleic Acid Atoms
Solvent Atoms447
Heterogen Atoms212

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XDSdata scaling
REFMACphasing