2DSY

Crystal structure of TTHA0281 from thermus thermophilus HB8


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1MICROBATCH9.37291Protein 7.91mg/mL, PEG4000 17.5w/w(%), CHES-HCl 0.1M, MgCl2 0.05M, pH 9.37, Microbatch, temperature 291K
Crystal Properties
Matthews coefficientSolvent content
1.9837.91

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 38.996α = 90
b = 62.743β = 104.31
c = 65.724γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDRIGAKU JUPITER 210MIRRORS2005-03-01MMAD
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSPRING-8 BEAMLINE BL26B20.97910, 0.97940, 0.98150SPring-8BL26B2

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (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
11.8963.631000.0680.04316.13.6245392453922.72
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
1.91.9799.90.2630.2014.663.52448

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMADTHROUGHPUT1.9502326423264121899.50.1850.1850.1830.232RANDOM23.43
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]
-1.52-0.940.170.89
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.533
r_dihedral_angle_4_deg21.762
r_dihedral_angle_3_deg14.462
r_dihedral_angle_1_deg5.346
r_scangle_it4.95
r_scbond_it3.179
r_mcangle_it1.933
r_angle_refined_deg1.487
r_mcbond_it1.479
r_nbtor_refined0.313
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.533
r_dihedral_angle_4_deg21.762
r_dihedral_angle_3_deg14.462
r_dihedral_angle_1_deg5.346
r_scangle_it4.95
r_scbond_it3.179
r_mcangle_it1.933
r_angle_refined_deg1.487
r_mcbond_it1.479
r_nbtor_refined0.313
r_symmetry_vdw_refined0.213
r_nbd_refined0.2
r_xyhbond_nbd_refined0.19
r_symmetry_hbond_refined0.175
r_chiral_restr0.096
r_metal_ion_refined0.061
r_bond_refined_d0.015
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_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 Atoms2491
Nucleic Acid Atoms
Solvent Atoms174
Heterogen Atoms26

Software

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