2EIQ

Design of Disulfide-linked Thioredoxin Dimers and Multimers Through Analysis of Crystal Contacts


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP4.527740% MPD, 1MM CUPRIC ACETATE, 10MM SODIUM ACETATE, pH 4.50, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Crystal Properties
Matthews coefficientSolvent content
2.5852.3

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 89.209α = 90
b = 49.557β = 113.33
c = 59.427γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 210MIRROR2005-05-16MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONPHOTON FACTORY BEAMLINE AR-NW12APhoton FactoryAR-NW12A

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (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
11.954.5599.50.0830.0833.71892318812
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.91.9799.90.3040.3043.7

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 2TRX1.941.616882193099.470.187310.183740.21845RANDOM18.98
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]
-0.35-0.291.05-0.94
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg43.951
r_dihedral_angle_3_deg12.627
r_dihedral_angle_4_deg11.566
r_dihedral_angle_1_deg4.951
r_scangle_it4.59
r_scbond_it2.98
r_mcangle_it1.884
r_angle_refined_deg1.584
r_mcbond_it1.233
r_symmetry_vdw_refined0.394
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg43.951
r_dihedral_angle_3_deg12.627
r_dihedral_angle_4_deg11.566
r_dihedral_angle_1_deg4.951
r_scangle_it4.59
r_scbond_it2.98
r_mcangle_it1.884
r_angle_refined_deg1.584
r_mcbond_it1.233
r_symmetry_vdw_refined0.394
r_nbtor_refined0.306
r_symmetry_hbond_refined0.275
r_nbd_refined0.211
r_xyhbond_nbd_refined0.14
r_chiral_restr0.111
r_metal_ion_refined0.039
r_bond_refined_d0.017
r_gen_planes_refined0.006
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_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1627
Nucleic Acid Atoms
Solvent Atoms122
Heterogen Atoms18

Software

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