Software | Name | Version | Classification |
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HKL-2000 | | data collectionPHASES | | phasingPHENIX | (phenix.refine: 1.6.4_486)refinementHKL-2000 | | data reductionHKL-2000 | | data scaling | | | | | |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.915→34.917 Å / SU ML: 0.19 / σ(F): 0 / Phase error: 17.83 / Stereochemistry target values: MLHL
| Rfactor | Num. reflection | % reflection | Selection details |
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Rfree | 0.1969 | 3600 | 9.79 % | RANDOM |
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Rwork | 0.1631 | - | - | - |
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obs | 0.1664 | 36758 | 96.33 % | - |
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all | - | 37743 | - | - |
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Solvent computation | Shrinkage radii: 0.95 Å / VDW probe radii: 1.2 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 40 Å2 / ksol: 0.4 e/Å3 |
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Displacement parameters | | Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 2.9168 Å2 | -0 Å2 | -0 Å2 |
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2- | - | -1.1581 Å2 | 0 Å2 |
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3- | - | - | -1.7588 Å2 |
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Refinement step | Cycle: LAST / Resolution: 1.915→34.917 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 2026 | 0 | 0 | 315 | 2341 |
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Refine LS restraints | Refine-ID | Type | Dev ideal | Number |
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X-RAY DIFFRACTION | f_bond_d0.007 | 2061 | X-RAY DIFFRACTION | f_angle_d1.016 | 2790 | X-RAY DIFFRACTION | f_dihedral_angle_d13.739 | 775 | X-RAY DIFFRACTION | f_chiral_restr0.069 | 321 | X-RAY DIFFRACTION | f_plane_restr0.004 | 363 | | | | | |
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LS refinement shell | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 10 Resolution (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | % reflection obs (%) |
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1.9147-1.9831 | 0.2914 | 295 | 0.2222 | 3017 | 87 | 1.9831-2.0625 | 0.2017 | 369 | 0.1696 | 3236 | 95 | 2.0625-2.1564 | 0.2036 | 351 | 0.1521 | 3332 | 96 | 2.1564-2.27 | 0.1646 | 373 | 0.1414 | 3336 | 97 | 2.27-2.4122 | 0.2084 | 348 | 0.1549 | 3291 | 97 | 2.4122-2.5984 | 0.1904 | 393 | 0.1608 | 3348 | 97 | 2.5984-2.8598 | 0.1988 | 370 | 0.1578 | 3346 | 98 | 2.8598-3.2733 | 0.2157 | 362 | 0.1728 | 3395 | 98 | 3.2733-4.123 | 0.1737 | 370 | 0.1538 | 3429 | 100 | 4.123-34.9227 | 0.1975 | 369 | 0.1713 | 3428 | 100 |
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