5T54

LECTIN FROM BAUHINIA FORFICATA IN COMPLEX WITH BLOOD GROUP A ANTIGEN


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP9293PROTEIN CONCENTRATION 5-8 MG/ML IN 0.05 M HEPES BUFFER (pH 7.5) AND 0.15 M NACL, PRECIPITANT: 25% (W/W) PEG1500, 0.1 M NACL, 0.1 M BIS-TRI PROPANE (pH 9.0), DROPLETS RATIO: 1:1
Crystal Properties
Matthews coefficientSolvent content
2.1141.63

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 78.829α = 90
b = 44.82β = 100.05
c = 65.771γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDRAYONIX MX340-HS2015-09-05MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 22-ID1.0000APS22-ID

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)Rpim I (All)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
11.655096.90.0630.0750.0398.43.452931
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)
11.651.6874.30.30.8852.2

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 DIFFRACTIONTHROUGHOUT1.6538.81448757260193.870.15110.14960.1771RANDOM15.924
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]
0.95-0.09-0.66-0.24
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.698
r_dihedral_angle_4_deg19.323
r_dihedral_angle_3_deg11.737
r_dihedral_angle_1_deg7.42
r_angle_refined_deg2.016
r_angle_other_deg1.444
r_mcangle_it1.387
r_mcbond_it0.875
r_mcbond_other0.869
r_chiral_restr0.13
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.698
r_dihedral_angle_4_deg19.323
r_dihedral_angle_3_deg11.737
r_dihedral_angle_1_deg7.42
r_angle_refined_deg2.016
r_angle_other_deg1.444
r_mcangle_it1.387
r_mcbond_it0.875
r_mcbond_other0.869
r_chiral_restr0.13
r_bond_refined_d0.022
r_gen_planes_refined0.012
r_bond_other_d0.001
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3622
Nucleic Acid Atoms
Solvent Atoms373
Heterogen Atoms92

Software

Software
Software NamePurpose
HKL-3000data collection
HKL-3000data scaling
REFMACrefinement
PDB_EXTRACTdata extraction
HKL-3000data reduction
PHASERphasing