Software | Name | Version | Classification |
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GDA | | data collectionDIALS | | data reductionSOLVE | | phasingRESOLVE | 2.15 | phasingREFMAC | 5.7.0029refinementPDB_EXTRACT | 3.25 | data extraction | | | | | | |
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Refinement | Method to determine structure: SAD / Resolution: 2.59→61.8 Å / Cor.coef. Fo:Fc: 0.93 / Cor.coef. Fo:Fc free: 0.958 / SU B: 43.464 / SU ML: 0.365 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.983 / ESU R Free: 0.353 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: U VALUES : WITH TLS ADDED
| Rfactor | Num. reflection | % reflection | Selection details |
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Rfree | 0.2742 | 305 | 4.7 % | RANDOM |
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Rwork | 0.2197 | - | - | - |
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obs | 0.2222 | 6118 | 94.05 % | - |
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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: 215.14 Å2 / Biso mean: 114.55 Å2 / Biso min: 64.54 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 4.86 Å2 | -0 Å2 | -0 Å2 |
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2- | - | 4.86 Å2 | -0 Å2 |
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3- | - | - | -9.72 Å2 |
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Refinement step | Cycle: final / Resolution: 2.59→61.8 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 1381 | 0 | 2 | 0 | 1383 |
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Biso mean | - | - | 104.82 | - | - |
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Num. residues | - | - | - | - | 167 |
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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_d0.011 | 0.019 | 1431 | X-RAY DIFFRACTION | r_angle_refined_deg1.47 | 1.968 | 1926 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg6.277 | 5 | 165 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg42.844 | 24.706 | 68 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg20.814 | 15 | 275 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg20.094 | 15 | 4 | X-RAY DIFFRACTION | r_chiral_restr0.121 | 0.2 | 217 | X-RAY DIFFRACTION | r_gen_planes_refined0.005 | 0.02 | 1042 | | | | | | | | |
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LS refinement shell | Resolution: 2.59→2.66 Å / Rfactor Rfree error: 0 / Total num. of bins used: 20
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.396 | 19 | - |
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Rwork | 0.45 | 37 | - |
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all | - | 309 | - |
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obs | - | - | 69.9 % |
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Refinement TLS params. | Method: refined / Origin x: 18.564 Å / Origin y: 27.139 Å / Origin z: 12.174 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
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T | 0.0742 Å2 | 0.0555 Å2 | -0.0674 Å2 | - | 0.159 Å2 | 0.0201 Å2 | - | - | 0.2291 Å2 |
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L | 6.4757 °2 | 2.3084 °2 | -2.4548 °2 | - | 5.4845 °2 | -1.4954 °2 | - | - | 9.3318 °2 |
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S | -0.1263 Å ° | 0.5364 Å ° | 0.4479 Å ° | -0.0809 Å ° | 0.1037 Å ° | 0.2529 Å ° | -0.6701 Å ° | -0.9022 Å ° | 0.0226 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 | B2 - 173 | 2 | X-RAY DIFFRACTION | 1 | B201 - 202 | | |
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