7WGA

2.2 ANGSTROMS RESOLUTION STRUCTURE ANALYSIS OF TWO REFINED N-ACETYLNEURAMINYLLACTOSE-WHEAT GERM AGGLUTININ ISOLECTIN COMPLEXES


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.4950.61

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 51.22α = 90
b = 73.6β = 98
c = 91.42γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11

Refinement

Statistics
Diffraction IDStructure Solution MethodResolution (High)Resolution (Low)Cut-off Sigma (F)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeMean Isotropic B
X-RAY DIFFRACTION281137800.172
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]
RMS Deviations
KeyRefinement Restraint Deviation
p_orthonormal_tor37.7
p_staggered_tor19.9
p_scangle_it3.21
p_mcangle_it2.9
p_planar_tor2.6
p_scbond_it2.01
p_mcbond_it1.85
p_xhyhbond_nbd0.277
p_multtor_nbd0.221
p_singtor_nbd0.205
RMS Deviations
KeyRefinement Restraint Deviation
p_orthonormal_tor37.7
p_staggered_tor19.9
p_scangle_it3.21
p_mcangle_it2.9
p_planar_tor2.6
p_scbond_it2.01
p_mcbond_it1.85
p_xhyhbond_nbd0.277
p_multtor_nbd0.221
p_singtor_nbd0.205
p_chiral_restr0.188
p_angle_d0.043
p_planar_d0.04
p_bond_d0.019
p_plane_restr0.019
p_angle_deg
p_hb_or_metal_coord
p_xyhbond_nbd
p_transverse_tor
p_special_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2313
Nucleic Acid Atoms
Solvent Atoms217
Heterogen Atoms

Software

Software
Software NamePurpose
PROLSQrefinement