2Z5H

Crystal structure of the head-to-tail junction of tropomyosin complexed with a fragment of TnT


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.5293pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
4.7173.88

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 86.809α = 90
b = 158.308β = 90
c = 163.57γ = 90
Symmetry
Space GroupI 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray93CCDADSC QUANTUM 2102006-02-09MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONPHOTON FACTORY BEAMLINE AR-NW12A1.00000Photon FactoryAR-NW12A

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
12.89113.9696.50.0779.64.92547970.8
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)
12.9395.50.3172.84.62375

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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT2.89113.9623334125195.870.237290.236760.24701RANDOM67.192
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]
6.18-3-3.18
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.963
r_dihedral_angle_3_deg21.991
r_dihedral_angle_4_deg19.991
r_scangle_it7.133
r_dihedral_angle_1_deg5.947
r_mcangle_it5.356
r_scbond_it4.576
r_mcbond_it3.487
r_angle_refined_deg2.124
r_symmetry_vdw_refined0.36
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.963
r_dihedral_angle_3_deg21.991
r_dihedral_angle_4_deg19.991
r_scangle_it7.133
r_dihedral_angle_1_deg5.947
r_mcangle_it5.356
r_scbond_it4.576
r_mcbond_it3.487
r_angle_refined_deg2.124
r_symmetry_vdw_refined0.36
r_symmetry_hbond_refined0.327
r_nbtor_refined0.32
r_nbd_refined0.305
r_xyhbond_nbd_refined0.218
r_chiral_restr0.108
r_bond_refined_d0.01
r_gen_planes_refined0.006
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 Atoms3885
Nucleic Acid Atoms
Solvent Atoms55
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data collection
DENZOdata reduction
SCALEPACKdata scaling
PHASESphasing
CNSrefinement