Software | Name | Version | Classification |
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PHENIX | (1.20.1_4487: ???)refinementAimless | | data scalingXDS | | data reductionPHENIX | | phasing | | | | |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.61→49.95 Å / SU ML: 0.36 / Cross valid method: FREE R-VALUE / σ(F): 1.38 / Phase error: 25.15 / Stereochemistry target values: ML
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.2479 | 1250 | 4.91 % |
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Rwork | 0.1958 | - | - |
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obs | 0.1984 | 25467 | 99.9 % |
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL |
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Refinement step | Cycle: LAST / Resolution: 2.61→49.95 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 5848 | 0 | 0 | 167 | 6015 |
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Refine LS restraints | Refine-ID | Type | Dev ideal | Number |
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X-RAY DIFFRACTION | f_bond_d0.008 | 6002 | X-RAY DIFFRACTION | f_angle_d1.025 | 8158 | X-RAY DIFFRACTION | f_dihedral_angle_d16.043 | 2210 | X-RAY DIFFRACTION | f_chiral_restr0.06 | 908 | X-RAY DIFFRACTION | f_plane_restr0.009 | 1036 | | | | | |
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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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2.61-2.71 | 0.293 | 119 | 0.235 | 2655 | X-RAY DIFFRACTION | 100 | 2.71-2.83 | 0.2949 | 134 | 0.241 | 2639 | X-RAY DIFFRACTION | 100 | 2.83-2.98 | 0.3439 | 133 | 0.2426 | 2638 | X-RAY DIFFRACTION | 100 | 2.98-3.17 | 0.3064 | 153 | 0.2256 | 2667 | X-RAY DIFFRACTION | 100 | 3.17-3.41 | 0.2738 | 147 | 0.2159 | 2652 | X-RAY DIFFRACTION | 100 | 3.41-3.76 | 0.2556 | 146 | 0.2023 | 2691 | X-RAY DIFFRACTION | 100 | 3.76-4.3 | 0.2531 | 143 | 0.1775 | 2691 | X-RAY DIFFRACTION | 100 | 4.3-5.42 | 0.1926 | 132 | 0.1646 | 2747 | X-RAY DIFFRACTION | 100 | 5.42-49.95 | 0.2025 | 143 | 0.1785 | 2837 | X-RAY DIFFRACTION | 99 |
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Refinement TLS params. | Method: refined / Origin x: 6.4914 Å / Origin y: 0.3513 Å / Origin z: -3.8526 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
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T | 0.2979 Å2 | -0.0062 Å2 | -0.0004 Å2 | - | 0.3556 Å2 | 0.0365 Å2 | - | - | 0.3659 Å2 |
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L | 0.1827 °2 | 0.0784 °2 | 0.0082 °2 | - | 0.4905 °2 | 0.3011 °2 | - | - | 0.619 °2 |
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S | 0.0461 Å ° | -0.015 Å ° | 0.0982 Å ° | -0.0077 Å ° | -0.0441 Å ° | -0.0426 Å ° | 0.0127 Å ° | -0.0252 Å ° | 0.0027 Å ° |
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Refinement TLS group | Selection details: all |
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