X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
152.5 M NACL, 0.1 M SODIUM CITRATE PH 5.0
Crystal Properties
Matthews coefficientSolvent content
3.4764.56

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 136.273α = 90
b = 136.273β = 90
c = 145.485γ = 90
Symmetry
Space GroupI 4 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS2013-03-20MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X10SA1.000000, 1.802090SLSX10SA

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
12.0548.18980.0919.1311.7342478-3
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)
12.052.1788.10.742.26.47

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 DIFFRACTIONOTHERTHROUGHOUTNONE2.0548.1838451392798.350.185490.181990.21963RANDOM35.766
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]
-0.64-0.641.28
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg30.982
r_sphericity_free23.288
r_dihedral_angle_4_deg15.683
r_dihedral_angle_3_deg12.326
r_dihedral_angle_1_deg5.599
r_sphericity_bonded4.633
r_mcangle_it1.588
r_scbond_it1.395
r_mcbond_it1.235
r_mcbond_other1.233
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg30.982
r_sphericity_free23.288
r_dihedral_angle_4_deg15.683
r_dihedral_angle_3_deg12.326
r_dihedral_angle_1_deg5.599
r_sphericity_bonded4.633
r_mcangle_it1.588
r_scbond_it1.395
r_mcbond_it1.235
r_mcbond_other1.233
r_angle_refined_deg1.136
r_rigid_bond_restr0.924
r_angle_other_deg0.818
r_chiral_restr0.058
r_bond_refined_d0.006
r_gen_planes_refined0.003
r_bond_other_d0.002
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_mcangle_other
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3408
Nucleic Acid Atoms
Solvent Atoms227
Heterogen Atoms56

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XDSdata scaling