Software | Name | Version | Classification |
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BLU-MAX | | data collectionPHENIX | (phenix.autosol)model buildingPHENIX | (phenix.refine: 1.4_115)refinementHKL-2000 | | data reductionHKL-2000 | | data scalingPHENIX | | phasing | | | | | | | |
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Refinement | Method to determine structure: SAD / Resolution: 1.5→23.415 Å / SU ML: 0.18 / Isotropic thermal model: Ansiotropic / Cross valid method: THROUGHOUT / σ(F): 0 / Stereochemistry target values: ML
| Rfactor | Num. reflection | % reflection | Selection details |
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Rfree | 0.2222 | 2571 | 7.67 % | RANDOM |
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Rwork | 0.1692 | - | - | - |
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all | 0.1733 | 33512 | - | - |
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obs | 0.1692 | 33512 | 96.52 % | - |
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 60.361 Å2 / ksol: 0.4 e/Å3 |
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Displacement parameters | | Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.1387 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 0 Å2 | -0.1387 Å2 |
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3- | - | - | 0.2774 Å2 |
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Refinement step | Cycle: LAST / Resolution: 1.5→23.415 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 1589 | 0 | 10 | 185 | 1784 |
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Refine LS restraints | Refine-ID | Type | Dev ideal | Number |
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X-RAY DIFFRACTION | f_bond_d0.005 | 1686 | X-RAY DIFFRACTION | f_angle_d0.983 | 2292 | X-RAY DIFFRACTION | f_dihedral_angle_d16.341 | 615 | X-RAY DIFFRACTION | f_chiral_restr0.07 | 273 | X-RAY DIFFRACTION | f_plane_restr0.005 | 289 | | | | | |
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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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1.4992-1.5528 | 0.2488 | 210 | 0.1802 | 2834 | X-RAY DIFFRACTION | 90 | 1.5528-1.615 | 0.2677 | 222 | 0.1661 | 2909 | X-RAY DIFFRACTION | 92 | 1.615-1.6884 | 0.2389 | 239 | 0.1534 | 2959 | X-RAY DIFFRACTION | 94 | 1.6884-1.7774 | 0.2003 | 261 | 0.1428 | 3017 | X-RAY DIFFRACTION | 96 | 1.7774-1.8888 | 0.2282 | 278 | 0.1486 | 3042 | X-RAY DIFFRACTION | 97 | 1.8888-2.0345 | 0.2067 | 279 | 0.1442 | 3090 | X-RAY DIFFRACTION | 99 | 2.0345-2.2391 | 0.2075 | 255 | 0.1469 | 3179 | X-RAY DIFFRACTION | 99 | 2.2391-2.5628 | 0.2158 | 270 | 0.1563 | 3202 | X-RAY DIFFRACTION | 99 | 2.5628-3.2275 | 0.2336 | 260 | 0.1764 | 3270 | X-RAY DIFFRACTION | 100 | 3.2275-23.4173 | 0.2135 | 297 | 0.1797 | 3439 | X-RAY DIFFRACTION | 99 |
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