Software | Name | Version | Classification |
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HKL-2000 | | data collectionPARROT | | phasingPHENIX | (phenix.refine: 1.8.2_1309)refinementHKL-2000 | | data reductionHKL-2000 | | data scaling | | | | | |
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Refinement | Method to determine structure : MOLECULAR REPLACEMENT / Resolution: 4.19→45.683 Å / SU ML: 0.53 / σ(F): 1.41 / Phase error: 41.87 / Stereochemistry target values: ML
| Rfactor![](img/lk-wikipe.gif) | Num. reflection | % reflection |
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Rfree![](img/lk-wikipe.gif) | 0.3311 | 571 | 9.99 % |
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Rwork![](img/lk-wikipe.gif) | 0.2994 | - | - |
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obs | 0.3022 | 5713 | 99.65 % |
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL |
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Refinement step | Cycle: LAST / Resolution: 4.19→45.683 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 1994 | 0 | 33 | 0 | 2027 |
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Refine LS restraints | Refine-ID | Type | Dev ideal | Number |
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X-RAY DIFFRACTION | f_bond_d0.005 | 2081 | X-RAY DIFFRACTION | f_angle_d0.842 | 2840 | X-RAY DIFFRACTION | f_dihedral_angle_d14.459 | 722 | X-RAY DIFFRACTION | f_chiral_restr0.031 | 327 | X-RAY DIFFRACTION | f_plane_restr0.004 | 352 | | | | | |
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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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4.19-4.6148 | 0.3029 | 168 | 0.2948 | 1237 | X-RAY DIFFRACTION | 99 | 4.6148-5.2818 | 0.2619 | 123 | 0.2622 | 1292 | X-RAY DIFFRACTION | 100 | 5.2818-6.6512 | 0.4245 | 149 | 0.3474 | 1280 | X-RAY DIFFRACTION | 100 | 6.6512-45.6854 | 0.3281 | 131 | 0.2964 | 1333 | X-RAY DIFFRACTION | 99 |
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Refinement TLS params. | Method: refined / Origin x: 23.4539 Å / Origin y: -48.6099 Å / Origin z: 2.5404 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
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T | -1.0082 Å2 | 1.7547 Å2 | -0.449 Å2 | - | -0.7277 Å2 | 0.3404 Å2 | - | - | 0.1858 Å2 |
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L | 0.2526 °2 | 0.1639 °2 | -0.0399 °2 | - | 0.1572 °2 | -0.036 °2 | - | - | 0.3179 °2 |
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S | 0.089 Å ° | 0.0232 Å ° | 0.18 Å ° | -0.0257 Å ° | -0.4713 Å ° | 0.0746 Å ° | 0.9829 Å ° | 0.4493 Å ° | -0.1654 Å ° |
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Refinement TLS group | Selection details: ALL |
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