2VOJ

Ternary complex of M. tuberculosis Rv2780 with NAD and pyruvate


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
3.1460.55

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 88.993α = 90
b = 88.993β = 90
c = 373.855γ = 90
Symmetry
Space GroupP 43 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray298IMAGE PLATEMARRESEARCHVARIMAX OPTICSMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU MICROMAX-007

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
12.641.92980.0730.37466741
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)
12.62.6999.20.247.95.9

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 REPLACEMENTTHROUGHOUT2.6377.9644315235897.860.188860.186650.22998RANDOM30.095
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]
0.020.02-0.03
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.612
r_dihedral_angle_3_deg20.9
r_dihedral_angle_4_deg18.464
r_dihedral_angle_1_deg7.116
r_scangle_it3.247
r_scbond_it1.963
r_angle_refined_deg1.835
r_mcangle_it1.246
r_mcbond_it0.724
r_nbtor_refined0.315
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.612
r_dihedral_angle_3_deg20.9
r_dihedral_angle_4_deg18.464
r_dihedral_angle_1_deg7.116
r_scangle_it3.247
r_scbond_it1.963
r_angle_refined_deg1.835
r_mcangle_it1.246
r_mcbond_it0.724
r_nbtor_refined0.315
r_symmetry_hbond_refined0.252
r_nbd_refined0.242
r_symmetry_vdw_refined0.202
r_xyhbond_nbd_refined0.154
r_chiral_restr0.129
r_bond_refined_d0.015
r_gen_planes_refined0.005
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 Atoms8103
Nucleic Acid Atoms
Solvent Atoms159
Heterogen Atoms150

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
SCALEPACKdata scaling