Software | Name | Version | Classification |
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HKL-2000 | | data reductionHKL-2000 | | data scalingREFMAC | 5.8.0267refinementPDB_EXTRACT | 3.27 | data extractionPHENIX | | phasing | | | | | |
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Refinement | Method to determine structure: SAD / Resolution: 1.6→32.26 Å / Cor.coef. Fo:Fc: 0.964 / Cor.coef. Fo:Fc free: 0.948 / SU B: 4.284 / SU ML: 0.069 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.091 / ESU R Free: 0.09 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT U VALUES : WITH TLS ADDED
| Rfactor | Num. reflection | % reflection | Selection details |
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Rfree | 0.2176 | 1719 | 4.8 % | RANDOM |
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Rwork | 0.1908 | - | - | - |
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obs | 0.1921 | 34140 | 97.62 % | - |
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Solvent computation | Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK |
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Displacement parameters | Biso max: 86.75 Å2 / Biso mean: 35.6 Å2 / Biso min: 17.63 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -1.47 Å2 | 0 Å2 | 0.87 Å2 |
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2- | - | -2.51 Å2 | -0 Å2 |
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3- | - | - | 2.31 Å2 |
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Refinement step | Cycle: final / Resolution: 1.6→32.26 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 1925 | 0 | 108 | 122 | 2155 |
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Biso mean | - | - | 34.14 | 40.4 | - |
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Num. residues | - | - | - | - | 242 |
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Refine LS restraints | Refine-ID | Type | Dev ideal | Dev ideal target | Number |
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X-RAY DIFFRACTION | r_bond_refined_d0.009 | 0.012 | 2091 | X-RAY DIFFRACTION | r_angle_refined_deg1.716 | 1.634 | 2825 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg6.045 | 5 | 246 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg35.027 | 23.103 | 87 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg15.131 | 15 | 393 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg17.286 | 15 | 8 | X-RAY DIFFRACTION | r_chiral_restr0.106 | 0.2 | 288 | X-RAY DIFFRACTION | r_gen_planes_refined0.009 | 0.02 | 1486 | | | | | | | | |
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LS refinement shell | Resolution: 1.601→1.642 Å / Rfactor Rfree error: 0 / Total num. of bins used: 20
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.269 | 97 | - |
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Rwork | 0.277 | 2272 | - |
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all | - | 2369 | - |
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obs | - | - | 88.3 % |
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Refinement TLS params. | Method: refined / Origin x: 5.024 Å / Origin y: -1.592 Å / Origin z: 21.782 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
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T | 0.017 Å2 | 0.0057 Å2 | -0.0266 Å2 | - | 0.0351 Å2 | -0.018 Å2 | - | - | 0.0597 Å2 |
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L | 0.2417 °2 | -0.1967 °2 | -0.0916 °2 | - | 0.451 °2 | -0.191 °2 | - | - | 0.2972 °2 |
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S | 0.0271 Å ° | -0.0051 Å ° | -0.0215 Å ° | -0.0565 Å ° | -0.0464 Å ° | 0.0327 Å ° | 0.0074 Å ° | 0.0249 Å ° | 0.0192 Å ° |
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Refinement TLS group | ID | Refine-ID | Refine TLS-ID | Auth asym-ID | Auth seq-ID |
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1 | X-RAY DIFFRACTION | 1 | A2 - 261 | 2 | X-RAY DIFFRACTION | 1 | A301 - 306 | | |
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