X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP29820% w/v PEG 3350, 0.2M potassium/sodium tartate, 0.1M Bis Tris pH 8.5
Crystal Properties
Matthews coefficientSolvent content
3.7367.06

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 62.48α = 90
b = 63.22β = 90
c = 293.91γ = 90
Symmetry
Space GroupP 2 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDRAYONIX MX-3002014-07-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONCLSI BEAMLINE 08ID-11.00CLSI08ID-1

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
12.8563.2295.123.43.926383

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 DIFFRACTIONTHROUGHOUT2.8563.2224981138993.910.24090.238060.29158RANDOM64.105
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]
-4.18-2.776.95
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.83
r_dihedral_angle_4_deg20.262
r_dihedral_angle_3_deg19.024
r_long_range_B_refined10.097
r_long_range_B_other10.088
r_dihedral_angle_1_deg6.934
r_mcangle_it6.395
r_mcangle_other6.395
r_scangle_other5.9
r_mcbond_it3.874
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.83
r_dihedral_angle_4_deg20.262
r_dihedral_angle_3_deg19.024
r_long_range_B_refined10.097
r_long_range_B_other10.088
r_dihedral_angle_1_deg6.934
r_mcangle_it6.395
r_mcangle_other6.395
r_scangle_other5.9
r_mcbond_it3.874
r_mcbond_other3.871
r_angle_other_deg3.629
r_scbond_it3.531
r_scbond_other3.524
r_angle_refined_deg1.71
r_chiral_restr0.125
r_bond_refined_d0.027
r_gen_planes_other0.021
r_gen_planes_refined0.015
r_bond_other_d
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 Atoms5456
Nucleic Acid Atoms
Solvent Atoms59
Heterogen Atoms100

Software

Software
Software NamePurpose
REFMACrefinement
xia2data reduction
Aimlessdata scaling
PHASERphasing