2JAN

TYROSYL-TRNA SYNTHETASE FROM MYCOBACTERIUM TUBERCULOSIS IN UNLIGANDED STATE


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
110% (W/V) PEG 6000, 1 M LICL, 0.1 M HEPES AT PH 7.0
Crystal Properties
Matthews coefficientSolvent content
2.2345

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 71.262α = 74.42
b = 78.44β = 83.19
c = 81.633γ = 82.95
Symmetry
Space GroupP 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCHMIRRORS2005-06-02MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONMPG/DESY, HAMBURG BEAMLINE BW6MPG/DESY, HAMBURGBW6

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
12.919.8998.40.128.632.9236581
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)
12.92.9797.60.631.862.9

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 2TS12.919.8934713186498.40.2040.2010.257RANDOM35.27
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]
0.78-0.44-0.16-1.272.53-0.72
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.89
r_dihedral_angle_3_deg18.766
r_dihedral_angle_4_deg16.699
r_dihedral_angle_1_deg6.507
r_scangle_it3.812
r_scbond_it2.281
r_mcangle_it1.752
r_mcbond_it1.148
r_angle_refined_deg1.104
r_angle_other_deg0.946
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.89
r_dihedral_angle_3_deg18.766
r_dihedral_angle_4_deg16.699
r_dihedral_angle_1_deg6.507
r_scangle_it3.812
r_scbond_it2.281
r_mcangle_it1.752
r_mcbond_it1.148
r_angle_refined_deg1.104
r_angle_other_deg0.946
r_symmetry_vdw_other0.255
r_nbd_refined0.217
r_nbd_other0.192
r_nbtor_refined0.177
r_symmetry_vdw_refined0.174
r_symmetry_hbond_refined0.157
r_xyhbond_nbd_refined0.151
r_mcbond_other0.091
r_nbtor_other0.082
r_chiral_restr0.06
r_bond_refined_d0.009
r_bond_other_d0.006
r_gen_planes_refined0.003
r_gen_planes_other0.001
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_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 Atoms12468
Nucleic Acid Atoms
Solvent Atoms105
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
MOLREPphasing