5MXC

Aleuria aurantia lectin (AAL) N224Q mutant in complex with alpha-methyl-L-fucoside


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1OFZ 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP529012% PEG6K, 0.12M citrate pH 5.0
Crystal Properties
Matthews coefficientSolvent content
2.5651.97

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 132.25α = 90
b = 48.63β = 103.19
c = 57.58γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMAR CCD 165 mm2011-11-30MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONBESSY BEAMLINE 14.10.91801BESSY14.1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)CC (Half)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
11.1464.3899.90.0660.998134.1130546
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.141.1799.50.2650.9264.83.9

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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1OFZ1.1464.38123974657299.90.138480.138060.14646RANDOM7.54
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]
-0.15-0.040.060.09
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.137
r_dihedral_angle_3_deg11.686
r_dihedral_angle_4_deg10.755
r_dihedral_angle_1_deg7.072
r_long_range_B_refined5.005
r_long_range_B_other4.155
r_angle_refined_deg1.407
r_scangle_other0.915
r_mcangle_other0.912
r_mcangle_it0.911
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.137
r_dihedral_angle_3_deg11.686
r_dihedral_angle_4_deg10.755
r_dihedral_angle_1_deg7.072
r_long_range_B_refined5.005
r_long_range_B_other4.155
r_angle_refined_deg1.407
r_scangle_other0.915
r_mcangle_other0.912
r_mcangle_it0.911
r_angle_other_deg0.869
r_scbond_it0.571
r_scbond_other0.571
r_mcbond_it0.526
r_mcbond_other0.522
r_chiral_restr0.087
r_bond_refined_d0.008
r_gen_planes_refined0.008
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 Atoms2373
Nucleic Acid Atoms
Solvent Atoms492
Heterogen Atoms78

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
SCALAdata scaling
MOLREPphasing