2VLU

Crystal structure of barley thioredoxin h isoform 2 in partially radiation-reduced state


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
1.7830.34

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 49.254α = 90
b = 38.601β = 105.81
c = 57.282γ = 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
11.724.695.30.0313.53.521964
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)
11.71.7982.50.23.62.8

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 REPLACEMENTTHROUGHOUT1.724.5920815114895.30.2050.2040.238RANDOM35.33
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]
-0.390.2-0.310.8
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg30.16
r_dihedral_angle_4_deg22.904
r_dihedral_angle_3_deg12.555
r_dihedral_angle_1_deg4.243
r_scangle_it1.231
r_angle_refined_deg0.865
r_scbond_it0.782
r_mcangle_it0.462
r_mcbond_it0.314
r_nbtor_refined0.296
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg30.16
r_dihedral_angle_4_deg22.904
r_dihedral_angle_3_deg12.555
r_dihedral_angle_1_deg4.243
r_scangle_it1.231
r_angle_refined_deg0.865
r_scbond_it0.782
r_mcangle_it0.462
r_mcbond_it0.314
r_nbtor_refined0.296
r_nbd_refined0.167
r_symmetry_vdw_refined0.146
r_symmetry_hbond_refined0.079
r_xyhbond_nbd_refined0.075
r_chiral_restr0.056
r_bond_refined_d0.006
r_gen_planes_refined0.002
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 Atoms1723
Nucleic Acid Atoms
Solvent Atoms257
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement