Software | Name | Version | Classification |
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CBASS | | data collectionSHELXS | | phasingREFMAC | 5.2.0019refinementd*TREK | | data reductiond*TREK | | data scaling | | | | | |
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Refinement | Method to determine structure: SIRAS / Resolution: 1.5→18.89 Å / Cor.coef. Fo:Fc: 0.961 / Cor.coef. Fo:Fc free: 0.948 / SU B: 2.967 / SU ML: 0.053 / Cross valid method: THROUGHOUT / ESU R: 0.083 / ESU R Free: 0.081 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
| Rfactor | Num. reflection | % reflection | Selection details |
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Rfree | 0.22323 | 165 | 4.5 % | RANDOM |
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Rwork | 0.20142 | - | - | - |
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obs | 0.20239 | 3483 | 93.97 % | - |
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all | - | 3706 | - | - |
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Solvent computation | Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK |
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Displacement parameters | Biso mean: 19.275 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.07 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 0.07 Å2 | 0 Å2 |
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3- | - | - | -0.14 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.081 Å | 0.083 Å |
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Refinement step | Cycle: LAST / Resolution: 1.5→18.89 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 0 | 162 | 0 | 28 | 190 |
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Refine LS restraints | Refine-ID | Type | Dev ideal | Dev ideal target | Number |
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X-RAY DIFFRACTION | r_bond_refined_d0.011 | 0.021 | 181 | X-RAY DIFFRACTION | r_angle_refined_deg1.841 | 3 | 277 | X-RAY DIFFRACTION | r_chiral_restr0.078 | 0.2 | 32 | X-RAY DIFFRACTION | r_gen_planes_refined0.011 | 0.02 | 83 | X-RAY DIFFRACTION | r_nbd_refined0.144 | 0.2 | 52 | X-RAY DIFFRACTION | r_nbtor_refined0.27 | 0.2 | 105 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.166 | 0.2 | 11 | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.173 | 0.2 | 22 | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.144 | 0.2 | 13 | X-RAY DIFFRACTION | r_scbond_it1.259 | 3 | 262 | X-RAY DIFFRACTION | r_scangle_it1.662 | 4.5 | 277 | | | | | | | | | | | |
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LS refinement shell | Resolution: 1.5→1.539 Å / Total num. of bins used: 20
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.381 | 5 | - |
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Rwork | 0.292 | 201 | - |
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obs | - | - | 72.79 % |
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Refinement TLS params. | Method: refined / Origin x: 33.5819 Å / Origin y: 32.617 Å / Origin z: 9.7513 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
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T | -0.0012 Å2 | 0.0057 Å2 | -0.0151 Å2 | - | 0.0203 Å2 | 0.018 Å2 | - | - | 0.0417 Å2 |
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L | 0.5401 °2 | -0.0107 °2 | 0.007 °2 | - | 0.1088 °2 | 0.2424 °2 | - | - | 0.5416 °2 |
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S | 0.058 Å ° | 0.2698 Å ° | 0.0038 Å ° | 0.0296 Å ° | -0.0211 Å ° | 0.0193 Å ° | -0.0299 Å ° | 0.0566 Å ° | -0.0369 Å ° |
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