3A0R

Crystal structure of histidine kinase ThkA (TM1359) in complex with response regulator protein TrrA (TM1360)


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION2930.1M Bis-Tris-propane pH 7.0, 1.8M sodium acetate, vapor diffusion, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
4.9375.04

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 110.594α = 90
b = 110.594β = 90
c = 352.508γ = 90
Symmetry
Space GroupI 41 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 2102006-06-04MMAD
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONPHOTON FACTORY BEAMLINE AR-NW12A0.97890, 1.00551, 1.00855, 0.99240Photon FactoryAR-NW12A

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
13.85094.90.05422.67.411189-1136.94
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)
13.83.8985.10.3621.23.6

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 DIFFRACTIONMADTHROUGHOUT3.8201038154498.180.350940.350.37098RANDOM164.727
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]
15.6315.63-31.26
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.216
r_dihedral_angle_3_deg20.447
r_dihedral_angle_4_deg15.617
r_dihedral_angle_1_deg6.94
r_angle_refined_deg1.203
r_nbtor_refined0.31
r_scangle_it0.243
r_nbd_refined0.242
r_symmetry_vdw_refined0.23
r_xyhbond_nbd_refined0.181
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.216
r_dihedral_angle_3_deg20.447
r_dihedral_angle_4_deg15.617
r_dihedral_angle_1_deg6.94
r_angle_refined_deg1.203
r_nbtor_refined0.31
r_scangle_it0.243
r_nbd_refined0.242
r_symmetry_vdw_refined0.23
r_xyhbond_nbd_refined0.181
r_scbond_it0.152
r_mcangle_it0.149
r_symmetry_hbond_refined0.128
r_chiral_restr0.084
r_mcbond_it0.081
r_metal_ion_refined0.03
r_bond_refined_d0.009
r_gen_planes_refined0.004
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_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 Atoms3708
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms1

Software

Software
Software NamePurpose
SHARPphasing
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling