Software | Name | Version | Classification |
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HKL-2000 | | data collectionPHENIX | (Phaser-MR: 1.8.1_1168) | model buildingPHENIX | (phenix.refine: 1.8.1_1168)refinementHKL-2000 | | data reductionHKL-2000 | | data scalingPHENIX | (Phaser-MR: 1.8.1_1168) | phasing | | | | | | |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.9→28.514 Å / Occupancy max: 1 / Occupancy min: 1 / FOM work R set: 0.8054 / SU ML: 0.37 / σ(F): 0.11 / Phase error: 25.83 / Stereochemistry target values: MLHL
| Rfactor | Num. reflection | % reflection | Selection details |
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Rfree | 0.2813 | 963 | 10.03 % | RANDOM |
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Rwork | 0.2317 | - | - | - |
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obs | 0.2368 | 9604 | 98.09 % | - |
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all | - | 9794 | - | - |
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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: 131.77 Å2 / Biso mean: 54.8397 Å2 / Biso min: 34.41 Å2 |
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Refinement step | Cycle: LAST / Resolution: 2.9→28.514 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 2502 | 0 | 0 | 0 | 2502 |
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Refine LS restraints | Refine-ID | Type | Dev ideal | Number |
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X-RAY DIFFRACTION | f_bond_d0.008 | 2573 | X-RAY DIFFRACTION | f_angle_d1.219 | 3500 | X-RAY DIFFRACTION | f_dihedral_angle_d14.949 | 914 | X-RAY DIFFRACTION | f_chiral_restr0.08 | 369 | X-RAY DIFFRACTION | f_plane_restr0.005 | 447 | | | | | |
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LS refinement shell | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 7 Resolution (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | % reflection obs (%) |
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2.9001-3.0529 | 0.3252 | 132 | 0.2534 | 1205 | 97 | 3.0529-3.2439 | 0.3024 | 134 | 0.2358 | 1228 | 98 | 3.2439-3.494 | 0.2664 | 134 | 0.2232 | 1197 | 99 | 3.494-3.8448 | 0.2752 | 138 | 0.2273 | 1222 | 99 | 3.8448-4.3994 | 0.3002 | 135 | 0.2223 | 1253 | 99 | 4.3994-5.5361 | 0.283 | 145 | 0.2191 | 1233 | 98 | 5.5361-28.5154 | 0.2602 | 145 | 0.2505 | 1303 | 97 |
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Refinement TLS params. | Method: refined / Origin x: 22.0691 Å / Origin y: -23.6701 Å / Origin z: 1.7491 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
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T | 0.5355 Å2 | -0.1543 Å2 | -0.0354 Å2 | - | 0.4342 Å2 | -0.0234 Å2 | - | - | 0.3283 Å2 |
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L | 2.8732 °2 | -0.2037 °2 | -1.6042 °2 | - | 1.3155 °2 | -0.3789 °2 | - | - | 2.168 °2 |
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S | 0.0563 Å ° | 0.0846 Å ° | 0.1225 Å ° | -0.02 Å ° | -0.0443 Å ° | 0.1775 Å ° | -0.097 Å ° | -0.0475 Å ° | -0.0203 Å ° |
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Refinement TLS group | Selection details: all |
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