1GS9

Apolipoprotein E4, 22k domain


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
15.650MM NA-CACODYLATE, PH 5.6, 20-25% PEG 400, 1% 2-ME, RT, CRYSTALLIZED FROM FULL LENGTH APOE4 CONSTRUCT (299 RESIDUES). PROTEOLYTIC CLEAVAGE IN CRYSTALLIZATION DROP TO 22K FRAGMENT. NEW, THIRD ORTHOGONAL CRYSTAL FORM OF APOE (ORTHO-3)
Crystal Properties
Matthews coefficientSolvent content
2.5649.9

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 45.511α = 90
b = 53.089β = 90
c = 73.372γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray125CCDADSC CCDMIRRORS1999-04-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONALS BEAMLINE 5.0.2ALS5.0.2

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
11.720.999.970.03512.17.720168

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 1BZ41.720.91911610451000.2190.2180.247RANDOM30.25
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]
-0.4-11.4
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_3_deg16.592
r_dihedral_angle_1_deg4.161
r_scangle_it4.111
r_scbond_it2.507
r_mcangle_it2.354
r_angle_refined_deg1.794
r_mcbond_it1.237
r_symmetry_vdw_refined0.257
r_nbd_refined0.232
r_symmetry_hbond_refined0.232
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_3_deg16.592
r_dihedral_angle_1_deg4.161
r_scangle_it4.111
r_scbond_it2.507
r_mcangle_it2.354
r_angle_refined_deg1.794
r_mcbond_it1.237
r_symmetry_vdw_refined0.257
r_nbd_refined0.232
r_symmetry_hbond_refined0.232
r_xyhbond_nbd_refined0.222
r_chiral_restr0.117
r_bond_refined_d0.016
r_gen_planes_refined0.008
r_bond_other_d
r_angle_other_deg
r_dihedral_angle_2_deg
r_dihedral_angle_4_deg
r_gen_planes_other
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
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_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 Atoms1179
Nucleic Acid Atoms
Solvent Atoms223
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
EPMRphasing