X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.2300each 0.2 mM ConA in 20 mM HEPES, 100 mM NaCl, 5 mM CaCl2, 5 mM MnCl2 pH 7.2
Crystal Properties
Matthews coefficientSolvent content
2.3547.7

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 64.227α = 90
b = 119.893β = 90
c = 125.211γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315r2015-10-07MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRF BEAMLINE BL17U10.9716SSRFBL17U1

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
12.593094.4183.8

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 DIFFRACTIONTHROUGHOUT2.593030451161994.20.283030.278320.37192RANDOM26.867
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]
0.06-0.120.06
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.769
r_dihedral_angle_3_deg19.282
r_dihedral_angle_4_deg16.528
r_dihedral_angle_1_deg8.668
r_long_range_B_refined5.521
r_long_range_B_other5.521
r_mcangle_it2.897
r_mcangle_other2.897
r_scangle_other2.558
r_mcbond_it1.716
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.769
r_dihedral_angle_3_deg19.282
r_dihedral_angle_4_deg16.528
r_dihedral_angle_1_deg8.668
r_long_range_B_refined5.521
r_long_range_B_other5.521
r_mcangle_it2.897
r_mcangle_other2.897
r_scangle_other2.558
r_mcbond_it1.716
r_mcbond_other1.716
r_angle_refined_deg1.686
r_scbond_it1.498
r_scbond_other1.498
r_angle_other_deg1.019
r_chiral_restr0.092
r_bond_refined_d0.013
r_gen_planes_refined0.006
r_bond_other_d0.002
r_gen_planes_other0.002
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 Atoms7058
Nucleic Acid Atoms
Solvent Atoms244
Heterogen Atoms46

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling
PHASERphasing