2EUM

Crystal structure of human Glycolipid Transfer Protein complexed with 8:0 Lactosylceramide


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2EUKPDB ENTRY 2EUK

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION4.529315-20% PEG 3350 or 8000, 50 mM possium phosphate, pH 4.5, VAPOR DIFFUSION, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.2545.39

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 75.509α = 90
b = 49.264β = 122.57
c = 68.66γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATERIGAKU RAXIS IVmirrors2005-10-28MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU RUH3R1.5418

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
12.32099.90.0953.695849562
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)
12.32.3899.90.5233.4946

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 REPLACEMENTTHROUGHOUTPDB ENTRY 2EUK2.3209584956246099.90.1870.1870.1840.25RANDOM43.892
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]
-2.31-0.580.830.86
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.43
r_dihedral_angle_4_deg21.085
r_dihedral_angle_3_deg16.031
r_dihedral_angle_1_deg5.601
r_scangle_it2.512
r_scbond_it1.494
r_angle_refined_deg1.259
r_mcangle_it1.196
r_mcbond_it0.669
r_nbtor_refined0.308
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.43
r_dihedral_angle_4_deg21.085
r_dihedral_angle_3_deg16.031
r_dihedral_angle_1_deg5.601
r_scangle_it2.512
r_scbond_it1.494
r_angle_refined_deg1.259
r_mcangle_it1.196
r_mcbond_it0.669
r_nbtor_refined0.308
r_symmetry_hbond_refined0.236
r_nbd_refined0.197
r_xyhbond_nbd_refined0.17
r_symmetry_vdw_refined0.15
r_chiral_restr0.083
r_bond_refined_d0.011
r_gen_planes_refined0.004
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1645
Nucleic Acid Atoms
Solvent Atoms153
Heterogen Atoms70

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
REFMACrefinement
PDB_EXTRACTdata extraction
CrystalCleardata reduction
AMoREphasing