1R49

Human topoisomerase I (Topo70) double mutant K532R/Y723F


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION7.5298PEG 3350 MME, Magnesium chloride, MES, TCEP, pH 7.5, VAPOR DIFFUSION, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
2.8556.8

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 56.944α = 90
b = 118.638β = 98.33
c = 71.651γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 19-BMAPS19-BM

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
13.135093.815514
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)
3.133.2664.70.28

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT3.1347.67146758211000.280090.280090.276810.33917RANDOM65.598
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]
-0.23-0.04-0.370.59
RMS Deviations
KeyRefinement Restraint Deviation
r_scangle_it19.426
r_scbond_it14.551
r_mcangle_it9.138
r_mcbond_it5.686
r_dihedral_angle_1_deg4.59
r_angle_refined_deg0.763
r_symmetry_hbond_refined0.267
r_symmetry_vdw_refined0.235
r_nbd_refined0.223
r_xyhbond_nbd_refined0.216
RMS Deviations
KeyRefinement Restraint Deviation
r_scangle_it19.426
r_scbond_it14.551
r_mcangle_it9.138
r_mcbond_it5.686
r_dihedral_angle_1_deg4.59
r_angle_refined_deg0.763
r_symmetry_hbond_refined0.267
r_symmetry_vdw_refined0.235
r_nbd_refined0.223
r_xyhbond_nbd_refined0.216
r_chiral_restr0.06
r_bond_refined_d0.004
r_gen_planes_refined0.002
r_bond_other_d
r_angle_other_deg
r_dihedral_angle_2_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4527
Nucleic Acid Atoms897
Solvent Atoms29
Heterogen Atoms

Software

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