Software | Name | Version | Classification |
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HKL-2000 | | data collectionHKL-2000 | | data scalingPHASER | | phasingPHENIX | | refinement Coot | | model buildingPDB_EXTRACT | 3.15 | data extraction | | | | | |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.6→37.17 Å / SU ML: 0.36 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Stereochemistry target values: ML
| Rfactor | Num. reflection | % reflection | Selection details |
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Rfree | 0.2508 | 631 | 4.96 % | Random selection |
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Rwork | 0.1845 | 12100 | - | - |
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obs | 0.1879 | 12731 | 99.98 % | - |
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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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Displacement parameters | Biso max: 105.81 Å2 / Biso mean: 27.8809 Å2 / Biso min: 8.53 Å2 |
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Refinement step | Cycle: final / Resolution: 2.6→37.17 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 3221 | 0 | 0 | 90 | 3311 |
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Biso mean | - | - | - | 23.57 | - |
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Num. residues | - | - | - | - | 425 |
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Refine LS restraints | Refine-ID | Type | Dev ideal | Number |
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X-RAY DIFFRACTION | f_bond_d0.011 | 3302 | X-RAY DIFFRACTION | f_angle_d1.323 | 4502 | X-RAY DIFFRACTION | f_chiral_restr0.076 | 513 | X-RAY DIFFRACTION | f_plane_restr0.007 | 574 | X-RAY DIFFRACTION | f_dihedral_angle_d15.026 | 1163 | | | | | |
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LS refinement shell | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 5 / % reflection obs: 100 % Resolution (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all |
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2.6001-2.8008 | 0.3695 | 130 | 0.2426 | 2366 | 2496 | 2.8008-3.0825 | 0.3186 | 114 | 0.2322 | 2385 | 2499 | 3.0825-3.5282 | 0.2832 | 113 | 0.1976 | 2401 | 2514 | 3.5282-4.444 | 0.2228 | 140 | 0.1611 | 2407 | 2547 | 4.444-37.1747 | 0.1872 | 134 | 0.1515 | 2541 | 2675 |
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