Software | Name | Version | Classification |
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PHENIX | 1.14 | refinementXDS | | data reductionXSCALE | | data scalingPDB_EXTRACT | 3.25 | data extractionSHELXDE | | phasing | | | | |
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Refinement | Method to determine structure: SAD / Resolution: 1.501→34.055 Å / SU ML: 0.32 / Cross valid method: THROUGHOUT / σ(F): 1.4 / Phase error: 32.19 / Stereochemistry target values: ML
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.2426 | 1740 | 9.88 % |
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Rwork | 0.2143 | 15876 | - |
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obs | 0.2172 | 17616 | 98.16 % |
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL |
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Displacement parameters | Biso max: 59.27 Å2 / Biso mean: 27.1068 Å2 / Biso min: 15.07 Å2 |
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Refinement step | Cycle: final / Resolution: 1.501→34.055 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 0 | 450 | 2 | 58 | 510 |
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Biso mean | - | - | 21.9 | 35.96 | - |
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Num. residues | - | - | - | - | 22 |
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LS refinement shell | Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 Resolution (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | % reflection obs (%) |
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1.501-1.5448 | 0.5086 | 138 | 0.4271 | 1311 | 97 | 1.5448-1.5947 | 0.3741 | 142 | 0.4141 | 1328 | 97 | 1.5947-1.6517 | 0.4226 | 144 | 0.3548 | 1302 | 98 | 1.6517-1.7178 | 0.3387 | 149 | 0.3306 | 1330 | 98 | 1.7178-1.796 | 0.3 | 145 | 0.2892 | 1323 | 98 | 1.796-1.8907 | 0.3104 | 141 | 0.3059 | 1315 | 97 | 1.8907-2.0091 | 0.326 | 147 | 0.2797 | 1280 | 97 | 2.0091-2.1642 | 0.2844 | 146 | 0.2385 | 1328 | 99 | 2.1642-2.3819 | 0.2067 | 150 | 0.191 | 1364 | 100 | 2.3819-2.7265 | 0.2302 | 145 | 0.1805 | 1316 | 99 | 2.7265-3.4346 | 0.1965 | 146 | 0.1831 | 1352 | 98 | 3.4346-10 | 0.1968 | 147 | 0.1652 | 1327 | 98 |
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Refinement TLS params. | Method: refined / Origin x: 10.3234 Å / Origin y: 25.4265 Å / Origin z: 14.5736 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
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T | 0.1868 Å2 | -0.0147 Å2 | -0.0122 Å2 | - | 0.19 Å2 | 0.0198 Å2 | - | - | 0.1843 Å2 |
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L | 0.0243 °2 | -0.0331 °2 | 0.0425 °2 | - | 0.0536 °2 | -0.0589 °2 | - | - | 0.0737 °2 |
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S | -0.0624 Å ° | -0.0653 Å ° | 0.0913 Å ° | -0.0993 Å ° | -0.0824 Å ° | -0.168 Å ° | 0.0389 Å ° | -0.0942 Å ° | 0.0001 Å ° |
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Refinement TLS group | Selection details: all |
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