3BUE

Crystal structure of the C-terminal domain hexamer of ArgR from Mycobacterium tuberculosis


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.5293Drops containing 1 microliter protein solution (10 mg/mL) and 0.5 microliter reservoir solution equilibrated against the reservoir solution (20% PEG 10000, 0.1 M HEPES pH 7.5), VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.8957.44

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 53.219α = 66.19
b = 57.242β = 62.21
c = 57.328γ = 82
Symmetry
Space GroupP 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 3152007-03-09MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRL BEAMLINE BL7-10.97848SSRLBL7-1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
12.1550950.06111.771.82821428214
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.152.23840.2522.261.7

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (All)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 1B4B2.1544.812819426786140694.940.17120.167950.23464RANDOM25.627
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]
0.71-0.940.84-0.550.37-0.98
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.762
r_dihedral_angle_3_deg15.881
r_dihedral_angle_4_deg14.242
r_dihedral_angle_1_deg6.703
r_scangle_it5.49
r_scbond_it3.417
r_mcangle_it1.974
r_angle_refined_deg1.822
r_mcbond_it1.232
r_nbtor_refined0.309
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.762
r_dihedral_angle_3_deg15.881
r_dihedral_angle_4_deg14.242
r_dihedral_angle_1_deg6.703
r_scangle_it5.49
r_scbond_it3.417
r_mcangle_it1.974
r_angle_refined_deg1.822
r_mcbond_it1.232
r_nbtor_refined0.309
r_symmetry_hbond_refined0.249
r_nbd_refined0.218
r_xyhbond_nbd_refined0.169
r_symmetry_vdw_refined0.132
r_chiral_restr0.111
r_bond_refined_d0.02
r_gen_planes_refined0.007
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3400
Nucleic Acid Atoms
Solvent Atoms361
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
ADSCdata collection
HKL-2000data reduction
HKL-2000data scaling
MOLREPphasing