Software | Name | Version | Classification |
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PHENIX | (1.10.1_2155: ???)refinementHKL-3000 | | data reductionHKL-3000 | | data scalingPHASER | | phasing | | | | |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 4F4N Resolution: 1.501→28.387 Å / SU ML: 0.11 / Cross valid method: FREE R-VALUE / σ(F): 1.36 / Phase error: 20.46
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.196 | 406 | 5.33 % |
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Rwork | 0.162 | - | - |
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obs | 0.1638 | 7613 | 99.45 % |
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å |
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Refinement step | Cycle: LAST / Resolution: 1.501→28.387 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 0 | 320 | 0 | 41 | 361 |
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Refine LS restraints | Refine-ID | Type | Dev ideal | Number |
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X-RAY DIFFRACTION | f_bond_d0.007 | 358 | X-RAY DIFFRACTION | f_angle_d0.838 | 548 | X-RAY DIFFRACTION | f_dihedral_angle_d12.244 | 152 | X-RAY DIFFRACTION | f_chiral_restr0.035 | 62 | X-RAY DIFFRACTION | f_plane_restr0.008 | 16 | | | | | |
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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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1.5008-1.718 | 0.219 | 109 | 0.1635 | 2389 | X-RAY DIFFRACTION | 98 | 1.718-2.1643 | 0.1751 | 155 | 0.175 | 2386 | X-RAY DIFFRACTION | 100 | 2.1643-28.3917 | 0.2036 | 142 | 0.1559 | 2432 | X-RAY DIFFRACTION | 100 |
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Refinement TLS params. | Method: refined / Origin x: 11.5561 Å / Origin y: 16.7512 Å / Origin z: 0.866 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
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T | 0.1076 Å2 | 0.0069 Å2 | -0.0037 Å2 | - | 0.0965 Å2 | 0.0019 Å2 | - | - | 0.093 Å2 |
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L | 1.8597 °2 | -1.5503 °2 | -1.1417 °2 | - | 1.7814 °2 | 1.0375 °2 | - | - | 1.9875 °2 |
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S | -0.0093 Å ° | -0.0812 Å ° | 0.0861 Å ° | 0.0373 Å ° | 0.012 Å ° | -0.1121 Å ° | -0.0301 Å ° | -0.0097 Å ° | -0.0009 Å ° |
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Refinement TLS group | Selection details: all |
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