3NOF

Mycobacterium tuberculosis thioredoxin C C40S mutant


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP7.42920.2M potassium thiocyanate, 2.2M ammonium sulphate, pH 7.4, VAPOR DIFFUSION, SITTING DROP, temperature 292K
Crystal Properties
Matthews coefficientSolvent content
3.160.26

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 75.269α = 90
b = 75.269β = 90
c = 96.028γ = 120
Symmetry
Space GroupP 65

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray93CCDADSC QUANTUM 42004-04-21MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-30.931ESRFID14-3

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
11.62799.90.0620.06233.518.74066827.6

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 2I1U1.626.9740660203799.950.182270.180510.21615RANDOM22.183
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]
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.238
r_dihedral_angle_4_deg22.65
r_dihedral_angle_3_deg14.982
r_scangle_it6.226
r_dihedral_angle_1_deg5.803
r_scbond_it3.906
r_mcangle_it2.828
r_angle_refined_deg2.678
r_mcbond_it1.778
r_chiral_restr0.213
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.238
r_dihedral_angle_4_deg22.65
r_dihedral_angle_3_deg14.982
r_scangle_it6.226
r_dihedral_angle_1_deg5.803
r_scbond_it3.906
r_mcangle_it2.828
r_angle_refined_deg2.678
r_mcbond_it1.778
r_chiral_restr0.213
r_bond_refined_d0.031
r_gen_planes_refined0.013
r_bond_other_d
r_angle_other_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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1611
Nucleic Acid Atoms
Solvent Atoms279
Heterogen Atoms12

Software

Software
Software NamePurpose
DNAdata collection
PHASESphasing
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling