5ORI

Structure of caprine serum albumin in orthorhombic crystal system


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP293Jeffamine ED2001, citric buffer pH 5.0, 0.02M BaCl2
Crystal Properties
Matthews coefficientSolvent content
2.2746

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 42.27α = 90
b = 66.96β = 90
c = 213.29γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 225 mm CCDmirrors2014-09-23MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONBESSY BEAMLINE 14.20.9184BESSY14.2

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)CC (Half)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
11.945098.70.0560.99918.775.1745413-350
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)
11.942.0493.20.80.6262.024.38

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 REPLACEMENTTHROUGHOUT4LUF1.9439.343138227298.730.191430.188460.2483RANDOM50.088
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]
-1.530.11.43
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.233
r_sphericity_bonded24.515
r_dihedral_angle_4_deg23.701
r_dihedral_angle_3_deg16.671
r_rigid_bond_restr9.341
r_long_range_B_refined6.835
r_dihedral_angle_1_deg6.786
r_scbond_it6.57
r_mcangle_it5.894
r_mcbond_it5.38
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.233
r_sphericity_bonded24.515
r_dihedral_angle_4_deg23.701
r_dihedral_angle_3_deg16.671
r_rigid_bond_restr9.341
r_long_range_B_refined6.835
r_dihedral_angle_1_deg6.786
r_scbond_it6.57
r_mcangle_it5.894
r_mcbond_it5.38
r_angle_refined_deg2.035
r_chiral_restr0.148
r_bond_refined_d0.02
r_gen_planes_refined0.011
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_it
r_scangle_other
r_long_range_B_other
r_sphericity_free
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4643
Nucleic Acid Atoms
Solvent Atoms293
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XDSdata scaling
MOLREPphasing