2BI0

RV0216, A conserved hypothetical protein from Mycobacterium tuberculosis that is essential for bacterial survival during infection, has a double hotdogfold


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16.51UL PROTEIN (3.6MG/ML) IN 20MM TRIS PH 7.5, 150MM NACL, 10% GLYCEROL AND 1UL RESERVOIR 100MM MES PH 6.5, 1.3M AMMONIUM SULFATE, 4% PEG400, 10MM BETA-MERCAPTOETHANOL.
Crystal Properties
Matthews coefficientSolvent content
2.243.2

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 78.75α = 90
b = 78.75β = 90
c = 180.309γ = 120
Symmetry
Space GroupP 63 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray110CCDADSC CCDTORODIAL MIRROR2004-08-02MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID290.933,0.979,0.975ESRFID29

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
11.990.21000.1713.7269882
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)
11.9299.90.421.8

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 DIFFRACTIONMADTHROUGHOUT1.991.292559113551000.1750.1730.217RANDOM19.73
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]
-0.09-0.05-0.090.14
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.126
r_dihedral_angle_4_deg17.297
r_dihedral_angle_3_deg15.139
r_dihedral_angle_1_deg7.752
r_scangle_it4.674
r_scbond_it3.344
r_mcangle_it1.921
r_angle_refined_deg1.883
r_mcbond_it1.615
r_symmetry_hbond_refined0.34
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.126
r_dihedral_angle_4_deg17.297
r_dihedral_angle_3_deg15.139
r_dihedral_angle_1_deg7.752
r_scangle_it4.674
r_scbond_it3.344
r_mcangle_it1.921
r_angle_refined_deg1.883
r_mcbond_it1.615
r_symmetry_hbond_refined0.34
r_nbtor_refined0.306
r_nbd_refined0.213
r_xyhbond_nbd_refined0.197
r_symmetry_vdw_refined0.19
r_chiral_restr0.16
r_bond_refined_d0.021
r_gen_planes_refined0.009
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 Atoms2482
Nucleic Acid Atoms
Solvent Atoms322
Heterogen Atoms1

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
RSPSphasing
MLPHAREphasing
SHARPphasing