2VLT

Crystal structure of barley thioredoxin h isoform 2 in the oxidized state


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
1.8533.06

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 47.256α = 90
b = 38.37β = 109.77
c = 56.554γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100 MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU RUH3R

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
1223.692.30.152.92.512288
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)
122.1194.70.262.32.4

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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT253.221153360392.50.190.1860.269RANDOM15.62
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]
-0.1-0.12-1.671.7
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.8
r_dihedral_angle_4_deg30.141
r_dihedral_angle_3_deg17.719
r_dihedral_angle_1_deg6.47
r_scangle_it4.134
r_scbond_it2.65
r_angle_refined_deg1.807
r_mcangle_it1.572
r_mcbond_it1.152
r_nbtor_refined0.302
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.8
r_dihedral_angle_4_deg30.141
r_dihedral_angle_3_deg17.719
r_dihedral_angle_1_deg6.47
r_scangle_it4.134
r_scbond_it2.65
r_angle_refined_deg1.807
r_mcangle_it1.572
r_mcbond_it1.152
r_nbtor_refined0.302
r_symmetry_vdw_refined0.218
r_nbd_refined0.201
r_xyhbond_nbd_refined0.181
r_symmetry_hbond_refined0.168
r_chiral_restr0.126
r_bond_refined_d0.02
r_gen_planes_refined0.008
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_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 Atoms1711
Nucleic Acid Atoms
Solvent Atoms131
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement