Software | Name | Version | Classification |
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XDS | | data scalingPDB_EXTRACT | | data extractionXDS | | data reductionPHASER | | phasingPHENIX | (1.20.1_4487: ???)refinement | | | | | |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.85→55.51 Å / SU ML: 0.39 / Cross valid method: FREE R-VALUE / σ(F): 1.36 / Phase error: 27.48 / Stereochemistry target values: ML
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.2791 | 508 | 5.09 % |
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Rwork | 0.2349 | - | - |
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obs | 0.2371 | 9974 | 86.57 % |
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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: 2.85→55.51 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 2580 | 0 | 7 | 1 | 2588 |
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Refine LS restraints | Refine-ID | Type | Dev ideal | Number |
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X-RAY DIFFRACTION | f_bond_d0.002 | | X-RAY DIFFRACTION | f_angle_d0.478 | | X-RAY DIFFRACTION | f_dihedral_angle_d13.266 | 945 | X-RAY DIFFRACTION | f_chiral_restr0.04 | 428 | X-RAY DIFFRACTION | f_plane_restr0.003 | 459 | | | | | |
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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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2.85-3.14 | 0.3856 | 48 | 0.3533 | 1207 | X-RAY DIFFRACTION | 45 | 3.14-3.59 | 0.3504 | 142 | 0.2848 | 2679 | X-RAY DIFFRACTION | 100 | 3.6-4.53 | 0.2851 | 162 | 0.2202 | 2693 | X-RAY DIFFRACTION | 100 | 4.53-55.51 | 0.2323 | 156 | 0.2011 | 2887 | X-RAY DIFFRACTION | 100 |
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Refinement TLS params. | Method: refined / Origin x: 8.1621 Å / Origin y: 40.5851 Å / Origin z: 18.7716 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
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T | 0.3293 Å2 | -0.0865 Å2 | -0.1787 Å2 | - | 0.3717 Å2 | -0.1323 Å2 | - | - | 0.3152 Å2 |
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L | 1.7334 °2 | -0.3107 °2 | 0.6723 °2 | - | 1.5614 °2 | -0.6384 °2 | - | - | 2.4688 °2 |
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S | -0.0682 Å ° | -0.0987 Å ° | 0.1425 Å ° | -0.1071 Å ° | -0.0651 Å ° | 0.2947 Å ° | 0.2492 Å ° | -0.1916 Å ° | 0.1005 Å ° |
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Refinement TLS group | Selection details: all |
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