Software | Name | Version | Classification |
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SBC-Collect | | data collectionHKL-3000 | | data collectionHKL-3000 | | phasingSHELXS | | phasingMLPHARE | | phasingRESOLVE | | model buildingSOLVE | | phasingPHENIX | (phenix.refine: 1.6.2_432)refinementHKL-3000 | | data reductionHKL-3000 | | data scalingRESOLVE | | phasing | | | | | | | | | | | |
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Refinement | Method to determine structure: SAD / Resolution: 1.75→30.452 Å / SU ML: 0.2 / Isotropic thermal model: mixed / Cross valid method: THROUGHOUT / σ(F): 0 / Stereochemistry target values: MLHL
| Rfactor | Num. reflection | % reflection | Selection details |
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Rfree | 0.19 | 1997 | 8.15 % | random |
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Rwork | 0.166 | - | - | - |
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all | 0.168 | 24510 | - | - |
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obs | 0.168 | 24510 | 97.31 % | - |
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Solvent computation | Shrinkage radii: 1.06 Å / VDW probe radii: 1.3 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 37.833 Å2 / ksol: 0.337 e/Å3 |
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Displacement parameters | Biso mean: 30.3 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 6.3524 Å2 | 0 Å2 | -0 Å2 |
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2- | - | 6.3524 Å2 | 0 Å2 |
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3- | - | - | -12.7048 Å2 |
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Refinement step | Cycle: LAST / Resolution: 1.75→30.452 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 1583 | 0 | 6 | 185 | 1774 |
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Refine LS restraints | Refine-ID | Type | Dev ideal | Number |
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X-RAY DIFFRACTION | f_bond_d0.01 | 1772 | X-RAY DIFFRACTION | f_angle_d1.304 | 2414 | X-RAY DIFFRACTION | f_dihedral_angle_d14.656 | 636 | X-RAY DIFFRACTION | f_chiral_restr0.083 | 264 | X-RAY DIFFRACTION | f_plane_restr0.007 | 325 | | | | | |
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LS refinement shell | Refine-ID: X-RAY DIFFRACTION Resolution (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection obs | % reflection obs (%) |
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1.7505-1.813 | 0.2353 | 194 | 0.2288 | 2178 | 2372 | 97 | 1.813-1.8856 | 0.2399 | 195 | 0.204 | 2191 | 2386 | 97 | 1.8856-1.9714 | 0.2615 | 195 | 0.1906 | 2212 | 2407 | 97 | 1.9714-2.0753 | 0.2188 | 197 | 0.1785 | 2212 | 2409 | 97 | 2.0753-2.2053 | 0.188 | 198 | 0.1693 | 2237 | 2435 | 98 | 2.2053-2.3755 | 0.1963 | 197 | 0.1702 | 2213 | 2410 | 97 | 2.3755-2.6145 | 0.1961 | 197 | 0.1696 | 2238 | 2435 | 96 | 2.6145-2.9925 | 0.1854 | 200 | 0.1718 | 2251 | 2451 | 97 | 2.9925-3.7691 | 0.1861 | 207 | 0.1647 | 2329 | 2436 | 99 | 3.7691-30.4565 | 0.1649 | 217 | 0.1436 | 2452 | 2669 | 98 |
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Refinement TLS params. | Method: refined / Origin x: 11.2483 Å / Origin y: 3.3129 Å / Origin z: 18.9137 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
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T | 0.1599 Å2 | -0.0577 Å2 | -0.0279 Å2 | - | 0.1699 Å2 | 0.025 Å2 | - | - | 0.1466 Å2 |
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L | 0.3174 °2 | -0.1391 °2 | -0.0488 °2 | - | 0.5249 °2 | -0.4071 °2 | - | - | 1.846 °2 |
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S | 0.0193 Å ° | 0.026 Å ° | 0.0575 Å ° | 0.1266 Å ° | -0.121 Å ° | -0.0241 Å ° | -0.2092 Å ° | 0.3136 Å ° | 0.097 Å ° |
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Refinement TLS group | Selection details: chain A |
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