2DWI

Crystal structure of the complex formed between C-terminal half of bovine lactoferrin and cellobiose at 2.2 A resolution


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION6.52980.1M MES, 25% POLYETHYLENE GLYCOL MONOMETHYL ETHER 550, 0.01M ZINC SULPHATE, pH 6.5, VAPOR DIFFUSION, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
2.6753.9

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 63.472α = 90
b = 50.439β = 107.78
c = 65.93γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray298IMAGE PLATEMARRESEARCHMirror2006-08-07MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU RU3001.5414

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Sym 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
12.22099.50.1376.8202922025429.122
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.22.2497.80.4172.1

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1NKX2.220202541960465099.450.186230.185660.184120.22068RANDOM30.249
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]
0.69-1.32-0.26-1.24
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.868
r_dihedral_angle_4_deg21.702
r_dihedral_angle_3_deg17.407
r_dihedral_angle_1_deg6.149
r_scangle_it5.241
r_scbond_it3.261
r_mcangle_it2.238
r_angle_refined_deg1.441
r_mcbond_it1.372
r_symmetry_vdw_refined0.337
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.868
r_dihedral_angle_4_deg21.702
r_dihedral_angle_3_deg17.407
r_dihedral_angle_1_deg6.149
r_scangle_it5.241
r_scbond_it3.261
r_mcangle_it2.238
r_angle_refined_deg1.441
r_mcbond_it1.372
r_symmetry_vdw_refined0.337
r_nbtor_refined0.321
r_metal_ion_refined0.245
r_symmetry_hbond_refined0.241
r_nbd_refined0.231
r_xyhbond_nbd_refined0.182
r_chiral_restr0.095
r_bond_refined_d0.007
r_gen_planes_refined0.004
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2605
Nucleic Acid Atoms
Solvent Atoms300
Heterogen Atoms196

Software

Software
Software NamePurpose
REFMACrefinement
AUTOMARdata reduction
SCALEPACKdata scaling
AMoREphasing