X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1EVAPORATION7300PEG3350, sodium chloride, 100mM BisTris Buffer, ytterbium chloride, NAD, sitting drop
Crystal Properties
Matthews coefficientSolvent content
2.2745.9

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 109.415α = 90
b = 109.415β = 90
c = 83.448γ = 90
Symmetry
Space GroupP 4 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315r2013-08-04MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 19-ID0.98APS19-ID

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
12.07109.42990.09117.88.3
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)
12.072.111000.524.97.9

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 DIFFRACTIONTHROUGHOUT2.07109.4229814158399.80.176890.173910.23387RANDOM37.039
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]
-0.85-0.851.69
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.791
r_dihedral_angle_4_deg17.486
r_dihedral_angle_3_deg13.906
r_dihedral_angle_1_deg6.48
r_long_range_B_refined6.213
r_long_range_B_other6.175
r_scangle_other4.461
r_scbond_it3.076
r_scbond_other2.96
r_mcangle_other2.736
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.791
r_dihedral_angle_4_deg17.486
r_dihedral_angle_3_deg13.906
r_dihedral_angle_1_deg6.48
r_long_range_B_refined6.213
r_long_range_B_other6.175
r_scangle_other4.461
r_scbond_it3.076
r_scbond_other2.96
r_mcangle_other2.736
r_mcangle_it2.733
r_mcbond_it1.975
r_mcbond_other1.965
r_angle_refined_deg1.767
r_angle_other_deg0.85
r_chiral_restr0.098
r_bond_refined_d0.02
r_gen_planes_refined0.009
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 Atoms3808
Nucleic Acid Atoms
Solvent Atoms217
Heterogen Atoms49

Software

Software
Software NamePurpose
REFMACrefinement