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: 1.3→30.608 Å / SU ML: 0.13 / σ(F): 2 / Phase error: 14.79 / Stereochemistry target values: ML
| Rfactor | Num. reflection | % reflection | Selection details |
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Rfree | 0.172 | 1922 | 5 % | RANDOM |
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Rwork | 0.1452 | - | - | - |
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obs | 0.1466 | 36507 | 99.85 % | - |
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all | - | 38429 | - | - |
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Solvent computation | Shrinkage radii: 0.95 Å / VDW probe radii: 1.2 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 44.182 Å2 / ksol: 0.428 e/Å3 |
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Displacement parameters | | Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 3.1494 Å2 | -0 Å2 | -1.5029 Å2 |
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2- | - | -1.453 Å2 | -0 Å2 |
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3- | - | - | -1.6964 Å2 |
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Refinement step | Cycle: LAST / Resolution: 1.3→30.608 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 1431 | 0 | 43 | 177 | 1651 |
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Refine LS restraints | Refine-ID | Type | Dev ideal | Number |
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X-RAY DIFFRACTION | f_bond_d0.007 | 1687 | X-RAY DIFFRACTION | f_angle_d1.122 | 2315 | X-RAY DIFFRACTION | f_dihedral_angle_d12.419 | 606 | X-RAY DIFFRACTION | f_chiral_restr0.079 | 243 | X-RAY DIFFRACTION | f_plane_restr0.004 | 304 | | | | | |
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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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1.3-1.3325 | 0.2135 | 137 | 0.1723 | 2605 | X-RAY DIFFRACTION | 100 | 1.3325-1.3686 | 0.1967 | 137 | 0.1601 | 2605 | X-RAY DIFFRACTION | 100 | 1.3686-1.4088 | 0.2385 | 137 | 0.1487 | 2588 | X-RAY DIFFRACTION | 100 | 1.4088-1.4543 | 0.1715 | 135 | 0.1377 | 2577 | X-RAY DIFFRACTION | 100 | 1.4543-1.5063 | 0.1813 | 137 | 0.1155 | 2598 | X-RAY DIFFRACTION | 100 | 1.5063-1.5666 | 0.1748 | 135 | 0.1148 | 2575 | X-RAY DIFFRACTION | 100 | 1.5666-1.6379 | 0.1615 | 138 | 0.1137 | 2615 | X-RAY DIFFRACTION | 100 | 1.6379-1.7242 | 0.1659 | 137 | 0.1187 | 2597 | X-RAY DIFFRACTION | 100 | 1.7242-1.8322 | 0.1653 | 136 | 0.1183 | 2596 | X-RAY DIFFRACTION | 100 | 1.8322-1.9737 | 0.1392 | 139 | 0.1248 | 2625 | X-RAY DIFFRACTION | 100 | 1.9737-2.1722 | 0.1501 | 137 | 0.1264 | 2604 | X-RAY DIFFRACTION | 100 | 2.1722-2.4865 | 0.1672 | 137 | 0.1393 | 2606 | X-RAY DIFFRACTION | 100 | 2.4865-3.1322 | 0.1735 | 138 | 0.1718 | 2636 | X-RAY DIFFRACTION | 100 | 3.1322-30.6168 | 0.18 | 142 | 0.1689 | 2680 | X-RAY DIFFRACTION | 100 |
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