3D2T

Human transthyretin (ttr) complexed with diflunisal


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP72895-7 mg/ml protein, in 0.3 M AMMONIUM SULFATE, 100 MM KCL, 1 MM EDTA, 10 MM SODIUM PHOSPHATE equilibrated against 2 M ammonium sulfate; SOAKED WITH THE INHIBITOR., pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 289K
Crystal Properties
Matthews coefficientSolvent content
2.1542.68

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 43.204α = 90
b = 85.265β = 90
c = 64.208γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315mirrors2003-02-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 14-BM-C0.9APS14-BM-C

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
11.8535.5898.40.092047820478
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.8521.996.11

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 REPLACEMENTTHROUGHOUT1BMZ1.8535.582047719419105898.150.213510.213510.212320.23494RANDOM28.18
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]
0.02-0.01-0.01
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.969
r_dihedral_angle_3_deg16.675
r_dihedral_angle_4_deg16.182
r_dihedral_angle_1_deg5.75
r_scangle_it2.96
r_scbond_it2.142
r_angle_other_deg2.084
r_mcangle_it1.516
r_angle_refined_deg1.412
r_mcbond_it1.395
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.969
r_dihedral_angle_3_deg16.675
r_dihedral_angle_4_deg16.182
r_dihedral_angle_1_deg5.75
r_scangle_it2.96
r_scbond_it2.142
r_angle_other_deg2.084
r_mcangle_it1.516
r_angle_refined_deg1.412
r_mcbond_it1.395
r_symmetry_vdw_refined0.368
r_symmetry_vdw_other0.329
r_chiral_restr0.235
r_nbd_other0.2
r_nbd_refined0.189
r_nbtor_refined0.183
r_mcbond_other0.175
r_symmetry_hbond_refined0.168
r_xyhbond_nbd_refined0.145
r_nbtor_other0.099
r_bond_refined_d0.011
r_gen_planes_refined0.006
r_bond_other_d0.001
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1731
Nucleic Acid Atoms
Solvent Atoms202
Heterogen Atoms36

Software

Software
Software NamePurpose
REFMACrefinement
ADSCdata collection
DENZOdata reduction
SCALEPACKdata scaling
EPMRphasing
CNSrefinement