Software | Name | Classification |
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XDS | data scalingMOLREP | phasingPHENIX | refinementXDS | data reductionXSCALE | data scaling | | | | |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.35→21.72 Å / SU ML: 0.14 / σ(F): 2 / Phase error: 16.32 / Stereochemistry target values: ML
| Rfactor | Num. reflection | % reflection | Selection details |
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Rfree | 0.1856 | 1708 | 5 % | RANDOM |
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Rwork | 0.1429 | - | - | - |
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obs | 0.145 | 32436 | 99.82 % | - |
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all | - | 34144 | - | - |
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Solvent computation | Shrinkage radii: 0.95 Å / VDW probe radii: 1.2 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 60.564 Å2 / ksol: 0.453 e/Å3 |
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Displacement parameters | | Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 2.922 Å2 | -0 Å2 | -3.7173 Å2 |
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2- | - | -1.5253 Å2 | -0 Å2 |
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3- | - | - | -1.3967 Å2 |
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Refinement step | Cycle: LAST / Resolution: 1.35→21.72 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 1431 | 0 | 48 | 189 | 1668 |
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Refine LS restraints | Refine-ID | Type | Dev ideal | Number |
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X-RAY DIFFRACTION | f_bond_d0.007 | 1648 | X-RAY DIFFRACTION | f_angle_d1.103 | 2261 | X-RAY DIFFRACTION | f_dihedral_angle_d13.136 | 587 | X-RAY DIFFRACTION | f_chiral_restr0.079 | 238 | X-RAY DIFFRACTION | f_plane_restr0.004 | 296 | | | | | |
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LS refinement shell | Resolution (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Refine-ID | % reflection obs (%) |
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1.35-1.3898 | 0.2418 | 142 | 0.1866 | 2682 | X-RAY DIFFRACTION | 100 | 1.3898-1.4346 | 0.2089 | 141 | 0.1657 | 2688 | X-RAY DIFFRACTION | 100 | 1.4346-1.4859 | 0.2192 | 141 | 0.1473 | 2683 | X-RAY DIFFRACTION | 100 | 1.4859-1.5453 | 0.1765 | 141 | 0.1241 | 2680 | X-RAY DIFFRACTION | 100 | 1.5453-1.6156 | 0.183 | 142 | 0.12 | 2691 | X-RAY DIFFRACTION | 100 | 1.6156-1.7008 | 0.1665 | 142 | 0.1165 | 2706 | X-RAY DIFFRACTION | 100 | 1.7008-1.8073 | 0.1574 | 142 | 0.1161 | 2685 | X-RAY DIFFRACTION | 100 | 1.8073-1.9468 | 0.1964 | 143 | 0.1207 | 2716 | X-RAY DIFFRACTION | 100 | 1.9468-2.1425 | 0.1534 | 142 | 0.1257 | 2704 | X-RAY DIFFRACTION | 100 | 2.1425-2.4522 | 0.1863 | 141 | 0.1284 | 2688 | X-RAY DIFFRACTION | 100 | 2.4522-3.0881 | 0.1981 | 145 | 0.1599 | 2738 | X-RAY DIFFRACTION | 100 | 3.0881-21.7226 | 0.187 | 146 | 0.1611 | 2775 | X-RAY DIFFRACTION | 100 |
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