1UW3 | pdb_00001uw3

The crystal structure of the globular domain of sheep prion protein


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1I4MPDB ENTRY 1I4M

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
18.6pH 8.60
Crystal Properties
Matthews coefficientSolvent content
2.243.6

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 85.068α = 90
b = 29.045β = 90
c = 45.896γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray165CCDADSC CCD2003-06-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSRS BEAMLINE PX14.1SRSPX14.1

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
12.0519.393.20.0862.57095
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)
12.052.13780.3521.5

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-Work (Depositor)R-Work (DCC)R-Free (Depositor)R-Free (DCC)R-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 1I4M2.0584.51676932692.40.2270.2220.220.330.32RANDOM41.69
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]
-1.08-0.631.71
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.627
r_dihedral_angle_3_deg19.592
r_dihedral_angle_4_deg16.17
r_dihedral_angle_1_deg7.414
r_scangle_it4.585
r_scbond_it3.489
r_mcangle_it1.946
r_angle_refined_deg1.677
r_mcbond_it1.278
r_symmetry_vdw_refined0.366
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms883
Nucleic Acid Atoms
Solvent Atoms71
Heterogen Atoms21

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
AMoREphasing
MOLREPphasing
REFMACrefinement