X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP5.212-14% (w/v) PEG 3350, 0.2-0.3M potassium formate, 0.1M sodium citrate pH 5.2, VAPOR DIFFUSION, SITTING DROP
Crystal Properties
Matthews coefficientSolvent content
2.7955.94

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 86.66α = 90
b = 141.12β = 90.59
c = 169.53γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray95PIXELDECTRIS PILATUS 6M2012-07-02MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSPRING-8 BEAMLINE BL41XU1.0000SPring-8BL41XU

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Sym 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
1235.2997.60.1079.84.4267529

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 REPLACEMENTTHROUGHOUT233.742539711352297.520.190110.187770.23374RANDOM41.967
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]
0.01
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg40.025
r_dihedral_angle_4_deg17.797
r_dihedral_angle_3_deg16.756
r_long_range_B_refined8.584
r_long_range_B_other8.551
r_dihedral_angle_1_deg8.115
r_scangle_other6.626
r_mcangle_it5.166
r_mcangle_other5.166
r_scbond_it4.557
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg40.025
r_dihedral_angle_4_deg17.797
r_dihedral_angle_3_deg16.756
r_long_range_B_refined8.584
r_long_range_B_other8.551
r_dihedral_angle_1_deg8.115
r_scangle_other6.626
r_mcangle_it5.166
r_mcangle_other5.166
r_scbond_it4.557
r_scbond_other4.557
r_mcbond_it3.757
r_mcbond_other3.756
r_angle_refined_deg1.625
r_angle_other_deg0.69
r_chiral_restr0.088
r_bond_refined_d0.011
r_gen_planes_refined0.01
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 Atoms23834
Nucleic Acid Atoms
Solvent Atoms1434
Heterogen Atoms965

Software

Software
Software NamePurpose
MOLREPphasing
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling