2D4P

Crystal structure of TTHA1254 (wild type) from Thermus thermophilus HB8


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP277PEG3350, Tris, NaCl, Ammonium nitrate, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Crystal Properties
Matthews coefficientSolvent content
2.6553.62

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 61.721α = 90
b = 61.721β = 90
c = 74.707γ = 120
Symmetry
Space GroupP 31 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATERIGAKU RAXIS IV++2005-02-10MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU MICROMAX-0071.5418

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
11.75018129

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 REPLACEMENTTHROUGHOUT2D4O1.7501718993397.660.169580.16830.19485RANDOM22.655
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]
0.780.390.78-1.18
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg6.074
r_scangle_it4.329
r_scbond_it2.543
r_mcangle_it1.566
r_angle_refined_deg1.428
r_angle_other_deg0.822
r_mcbond_it0.815
r_symmetry_vdw_other0.396
r_nbd_other0.254
r_nbd_refined0.207
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg6.074
r_scangle_it4.329
r_scbond_it2.543
r_mcangle_it1.566
r_angle_refined_deg1.428
r_angle_other_deg0.822
r_mcbond_it0.815
r_symmetry_vdw_other0.396
r_nbd_other0.254
r_nbd_refined0.207
r_symmetry_hbond_refined0.153
r_xyhbond_nbd_refined0.122
r_chiral_restr0.09
r_nbtor_other0.083
r_symmetry_vdw_refined0.049
r_bond_refined_d0.013
r_gen_planes_refined0.006
r_gen_planes_other0.004
r_bond_other_d0.002
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
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_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1011
Nucleic Acid Atoms
Solvent Atoms157
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
SCALEPACKdata scaling
MOLREPphasing