Software | Name | Version | Classification |
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REFMAC | 5.1.19refinementHKL-2000 | | data reductionSCALEPACK | | data scalingSHARP | | phasing | | | | |
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Refinement | Method to determine structure: MAD / Resolution: 3→20 Å / Cor.coef. Fo:Fc: 0.91 / Cor.coef. Fo:Fc free: 0.903 / SU B: 18.921 / SU ML: 0.332 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / σ(F): 0.001 / ESU R Free: 0.467 Stereochemistry target values: MAXIMUM LIKELIHOOD WITH PHASES
| Rfactor | Num. reflection | % reflection | Selection details |
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Rfree | 0.26888 | 326 | 9.2 % | RANDOM |
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Rwork | 0.249 | - | - | - |
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all | 0.251 | 3237 | - | - |
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obs | 0.251 | 3236 | 99.97 % | - |
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Solvent computation | Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: BABINET MODEL WITH MASK |
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Displacement parameters | Biso mean: 45.218 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -3.42 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 6.93 Å2 | 0 Å2 |
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3- | - | - | -3.51 Å2 |
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Refinement step | Cycle: LAST / Resolution: 3→20 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 244 | 765 | 1 | 7 | 1017 |
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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_d0.013 | 0.021 | 1098 | X-RAY DIFFRACTION | r_angle_refined_deg2.118 | 2.797 | 1647 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg0.027 | 5 | 31 | X-RAY DIFFRACTION | r_chiral_restr0.091 | 0.2 | 178 | X-RAY DIFFRACTION | r_gen_planes_refined0.006 | 0.02 | 561 | X-RAY DIFFRACTION | r_nbd_refined0.237 | 0.2 | 472 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.202 | 0.2 | 45 | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.313 | 0.2 | 47 | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.307 | 0.2 | 10 | X-RAY DIFFRACTION | r_mcbond_it0.849 | 2 | 164 | X-RAY DIFFRACTION | r_mcangle_it1.761 | 4 | 250 | X-RAY DIFFRACTION | r_scbond_it1.392 | 4 | 934 | X-RAY DIFFRACTION | r_scangle_it2.229 | 6 | 1397 | | | | | | | | | | | | | |
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LS refinement shell | Highest resolution: 3 Å / Num. reflection Rwork: 453 / Total num. of bins used: 10 |
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Refinement TLS params. | Method: refined / Origin x: 36.6597 Å / Origin y: 13.0441 Å / Origin z: 22.9456 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
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T | 0.1429 Å2 | 0.008 Å2 | -0.0732 Å2 | - | 0.0288 Å2 | 0.0016 Å2 | - | - | 0.4331 Å2 |
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L | 7.6947 °2 | 1.2288 °2 | 1.256 °2 | - | 2.0249 °2 | -2.526 °2 | - | - | 17.2649 °2 |
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S | 0.089 Å ° | 0.3297 Å ° | 0.7699 Å ° | 0.2161 Å ° | 0.3884 Å ° | -0.0349 Å ° | -0.0891 Å ° | -0.1665 Å ° | -0.4775 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 | D27 - 28 | 2 | X-RAY DIFFRACTION | 1 | B8 | 3 | X-RAY DIFFRACTION | 1 | A2 - 5 | 4 | X-RAY DIFFRACTION | 1 | A1 | 5 | X-RAY DIFFRACTION | 1 | D9 - 26 | 6 | X-RAY DIFFRACTION | 1 | B873 - 881 | 7 | X-RAY DIFFRACTION | 1 | C12 - 26 | 8 | X-RAY DIFFRACTION | 1 | A843 - 872 | | | | | | | | |
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