X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
15.525% PEG 3350, 200mM NaCl, 100mM bis-Tris, pH5.5
Crystal Properties
Matthews coefficientSolvent content
2.754.38

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 79.173α = 90
b = 79.173β = 90
c = 108.242γ = 120
Symmetry
Space GroupP 61 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMAR scanner 345 mm plateMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODEENRAF-NONIUS FR591

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
122097.7141381413811
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
22.1394.6

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 REPLACEMENTTHROUGHOUT2201313669597.990.238090.234990.2944RANDOM17.514
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]
0.110.060.11-0.17
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_3_deg19.814
r_dihedral_angle_1_deg9.244
r_angle_other_deg1.867
r_mcangle_it1.473
r_scangle_it1.282
r_angle_refined_deg1.141
r_mcbond_it0.868
r_scbond_it0.793
r_symmetry_hbond_refined0.722
r_symmetry_hbond_other0.642
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_3_deg19.814
r_dihedral_angle_1_deg9.244
r_angle_other_deg1.867
r_mcangle_it1.473
r_scangle_it1.282
r_angle_refined_deg1.141
r_mcbond_it0.868
r_scbond_it0.793
r_symmetry_hbond_refined0.722
r_symmetry_hbond_other0.642
r_symmetry_vdw_other0.525
r_symmetry_vdw_refined0.468
r_xyhbond_nbd_refined0.343
r_nbd_refined0.339
r_nbd_other0.26
r_xyhbond_nbd_other0.238
r_chiral_restr0.057
r_bond_refined_d0.008
r_gen_planes_refined0.003
r_bond_other_d0.002
r_gen_planes_other0.002
r_dihedral_angle_2_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_nbtor_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1273
Nucleic Acid Atoms
Solvent Atoms121
Heterogen Atoms69

Software

Software
Software NamePurpose
DENZOdata reduction
AMoREphasing
REFMACrefinement
SCALEPACKdata scaling