X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2XR9 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP29320% PEG 3350, 0.3M sodium thiocyanate, 0.2 ammonium iodide, 350 uM TUDCA
Crystal Properties
Matthews coefficientSolvent content
2.2745.91

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 62.88α = 83.84
b = 77.832β = 79.29
c = 92.437γ = 77.08
Symmetry
Space GroupP 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M-F2014-10-21MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID23-20.87257ESRFID23-2

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Rpim I (All)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
1246.7997.90.1770.1090.9885.63.6110991
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Rpim I (All)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
122.03921.6130.9870.3360.83.55181

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 REPLACEMENTTHROUGHOUT2xr9290.61103276531095.810.19490.19330.2267RANDOM35.513
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]
-0.08-0.590.130.44-0.18-0.6
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.377
r_sphericity_bonded31.474
r_sphericity_free29.763
r_dihedral_angle_4_deg15.05
r_dihedral_angle_3_deg12.469
r_dihedral_angle_1_deg6.482
r_mcangle_it2.909
r_mcbond_it1.83
r_mcbond_other1.824
r_angle_refined_deg1.435
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.377
r_sphericity_bonded31.474
r_sphericity_free29.763
r_dihedral_angle_4_deg15.05
r_dihedral_angle_3_deg12.469
r_dihedral_angle_1_deg6.482
r_mcangle_it2.909
r_mcbond_it1.83
r_mcbond_other1.824
r_angle_refined_deg1.435
r_angle_other_deg0.982
r_chiral_restr0.082
r_bond_refined_d0.01
r_gen_planes_refined0.006
r_bond_other_d0.003
r_gen_planes_other0.003
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms12602
Nucleic Acid Atoms
Solvent Atoms589
Heterogen Atoms517

Software

Software
Software NamePurpose
REFMACrefinement
Aimlessdata scaling
PDB_EXTRACTdata extraction
XDSdata reduction
Cootmodel building
PHASERphasing