1UVZ

structure of human thioredoxin 2


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
14.6PEG 3350 22% (W/V), NA ACETATE 0.1M (PH: 4.6), AMMONIUM SULFATE 0.2M, DTT 1MM, pH 4.60
Crystal Properties
Matthews coefficientSolvent content
2.345.8

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 49.038α = 87.96
b = 49.087β = 83.19
c = 78.977γ = 79.08
Symmetry
Space GroupP 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMARRESEARCHBENT MIRROR2002-07-02MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONEMBL/DESY, HAMBURG BEAMLINE BW7BEMBL/DESY, HAMBURGBW7B

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
1223.596.90.069.722.1147020
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)
122.290.40.224.222

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 REPLACEMENTTHROUGHOUTPDB ENTRY 1ERT2.0123.2544625239598.10.2030.20.265RANDOM12.82
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]
-1.210.860.09-0.15-1.111.09
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg7.557
r_scangle_it4.445
r_scbond_it2.828
r_angle_refined_deg2.017
r_mcangle_it1.699
r_angle_other_deg1.345
r_mcbond_it0.991
r_xyhbond_nbd_refined0.247
r_symmetry_hbond_refined0.239
r_symmetry_vdw_other0.216
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg7.557
r_scangle_it4.445
r_scbond_it2.828
r_angle_refined_deg2.017
r_mcangle_it1.699
r_angle_other_deg1.345
r_mcbond_it0.991
r_xyhbond_nbd_refined0.247
r_symmetry_hbond_refined0.239
r_symmetry_vdw_other0.216
r_nbd_other0.2
r_nbd_refined0.188
r_symmetry_vdw_refined0.163
r_chiral_restr0.13
r_nbtor_other0.092
r_bond_refined_d0.023
r_gen_planes_refined0.011
r_gen_planes_other0.01
r_bond_other_d0.007
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
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_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms5074
Nucleic Acid Atoms
Solvent Atoms525
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
BEASTphasing