5DQY

A fully oxidized human thioredoxin


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP7294.15Ammonium citrate, Bis-Tris propane
Crystal Properties
Matthews coefficientSolvent content
2.2545.26

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 53.204α = 90
b = 61.231β = 90
c = 64.839γ = 90
Symmetry
Space GroupI 2 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 3152007-10-18MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONPAL/PLS BEAMLINE 5C (4A)1.0PAL/PLS5C (4A)

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
11.45096.3917.885.620475

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 DIFFRACTIONTHROUGHOUT1.41519412104296.390.160120.157640.20942RANDOM19.15
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]
1.37-0.94-0.43
RMS Deviations
KeyRefinement Restraint Deviation
r_sphericity_free33.89
r_dihedral_angle_2_deg26.913
r_sphericity_bonded11.96
r_dihedral_angle_3_deg11.744
r_rigid_bond_restr7.996
r_dihedral_angle_1_deg5.887
r_long_range_B_refined3.916
r_scbond_it3.376
r_angle_refined_deg2.248
r_mcangle_it1.879
RMS Deviations
KeyRefinement Restraint Deviation
r_sphericity_free33.89
r_dihedral_angle_2_deg26.913
r_sphericity_bonded11.96
r_dihedral_angle_3_deg11.744
r_rigid_bond_restr7.996
r_dihedral_angle_1_deg5.887
r_long_range_B_refined3.916
r_scbond_it3.376
r_angle_refined_deg2.248
r_mcangle_it1.879
r_mcbond_it1.638
r_chiral_restr0.159
r_bond_refined_d0.027
r_gen_planes_refined0.013
r_bond_other_d
r_angle_other_deg
r_dihedral_angle_4_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
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms817
Nucleic Acid Atoms
Solvent Atoms112
Heterogen Atoms16

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling
MOLREPphasing