2C2I

Structure and function of Rv0130, a conserved hypothetical protein from M.tuberculosis


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.550.6

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 58.697α = 90
b = 108.708β = 90
c = 50.376γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCDMMAD
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-3ESRFID14-3

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
11.754.498.80.0820.57.3389063

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 DIFFRACTIONOTHERTHROUGHOUT1.82528695152898.80.1850.1830.226RANDOM17.32
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]
-1.22-0.051.27
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg30.228
r_dihedral_angle_3_deg12.074
r_dihedral_angle_4_deg8.986
r_dihedral_angle_1_deg6.117
r_scangle_it3.341
r_scbond_it2.232
r_mcangle_it1.529
r_angle_refined_deg1.383
r_mcbond_it0.846
r_nbtor_refined0.304
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg30.228
r_dihedral_angle_3_deg12.074
r_dihedral_angle_4_deg8.986
r_dihedral_angle_1_deg6.117
r_scangle_it3.341
r_scbond_it2.232
r_mcangle_it1.529
r_angle_refined_deg1.383
r_mcbond_it0.846
r_nbtor_refined0.304
r_nbd_refined0.214
r_symmetry_hbond_refined0.205
r_symmetry_vdw_refined0.179
r_xyhbond_nbd_refined0.171
r_chiral_restr0.095
r_bond_refined_d0.022
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 Atoms2226
Nucleic Acid Atoms
Solvent Atoms393
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement