4AK8

Structure of F241L mutant of langerin carbohydrate recognition domain.


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6HANGING DROP METHOD 100 MM MES PH 6.0, 200 MM MGCL2 AND 17% PEG 3350
Crystal Properties
Matthews coefficientSolvent content
2.0239.2

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 79.959α = 90
b = 79.959β = 90
c = 90.419γ = 90
Symmetry
Space GroupP 42

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 42008-01-27MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-2ESRFID14-2

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (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
11.419.5299.20.0524.887.4111133
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.41.48980.334.77.4

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 REPLACEMENTTHROUGHOUTPDB ENTRY 3C221.419.52105603552999.20.177540.175360.21859RANDOM18.149
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]
-0.2-0.20.4
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.055
r_dihedral_angle_4_deg19.797
r_dihedral_angle_3_deg13.973
r_dihedral_angle_1_deg7.556
r_scangle_it5.072
r_scbond_it3.518
r_angle_refined_deg3.02
r_mcangle_it2.744
r_mcbond_it1.858
r_chiral_restr0.195
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.055
r_dihedral_angle_4_deg19.797
r_dihedral_angle_3_deg13.973
r_dihedral_angle_1_deg7.556
r_scangle_it5.072
r_scbond_it3.518
r_angle_refined_deg3.02
r_mcangle_it2.744
r_mcbond_it1.858
r_chiral_restr0.195
r_bond_refined_d0.04
r_gen_planes_refined0.018
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
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_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4224
Nucleic Acid Atoms
Solvent Atoms807
Heterogen Atoms9

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
SCALAdata scaling
MOLREPphasing