X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
3.2762.43

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 77.905α = 90
b = 93.258β = 90
c = 169.602γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONALS BEAMLINE 5.0.3ALS5.0.3

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
11.953081352

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 REPLACEMENTTHROUGHOUT1.953081125410389.490.18380.18180.2226RANDOM47.66
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]
2.280.9-3.19
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.287
r_dihedral_angle_4_deg21.319
r_dihedral_angle_3_deg15.594
r_dihedral_angle_1_deg6.628
r_scangle_it3.433
r_scbond_it2.279
r_angle_refined_deg1.582
r_mcangle_it1.293
r_mcbond_it0.71
r_chiral_restr0.12
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.287
r_dihedral_angle_4_deg21.319
r_dihedral_angle_3_deg15.594
r_dihedral_angle_1_deg6.628
r_scangle_it3.433
r_scbond_it2.279
r_angle_refined_deg1.582
r_mcangle_it1.293
r_mcbond_it0.71
r_chiral_restr0.12
r_bond_refined_d0.015
r_gen_planes_refined0.008
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms6526
Nucleic Acid Atoms
Solvent Atoms565
Heterogen Atoms38

Software

Software
Software NamePurpose
REFMACrefinement
PDB_EXTRACTdata extraction