Software | Name | Version | Classification |
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SBC-Collect | | data collectionSHELXD | | phasingMLPHARE | | phasingDM | | model buildingARP | | model buildingWARP | | model buildingHKL-3000 | | phasingPHENIX | (phenix.refine: 1.5_2)refinementHKL-3000 | | data reductionHKL-3000 | | data scalingDM | | phasing | | | | | | | | | | | |
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Refinement | Method to determine structure : SAD / Resolution: 1.901→44.153 Å / SU ML: 0.14 / σ(F): 0.01 / σ(I): 0 / Phase error: 17.07 / Stereochemistry target values: ML
| Rfactor![](img/lk-wikipe.gif) | Num. reflection | % reflection | Selection details |
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Rfree![](img/lk-wikipe.gif) | 0.1834 | 1684 | 5.01 % | random |
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Rwork![](img/lk-wikipe.gif) | 0.1658 | - | - | - |
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obs | 0.1667 | 33637 | 96.11 % | - |
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all | - | 33637 | - | - |
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 47.466 Å2 / ksol: 0.367 e/Å3 |
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Displacement parameters | | Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -3.6781 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -3.6781 Å2 | -0 Å2 |
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3- | - | - | 7.3563 Å2 |
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Refinement step | Cycle: LAST / Resolution: 1.901→44.153 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 2374 | 0 | 36 | 203 | 2613 |
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Refine LS restraints | Refine-ID | Type | Dev ideal | Number |
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X-RAY DIFFRACTION | f_bond_d0.008 | 2510 | X-RAY DIFFRACTION | f_angle_d1.078 | 3386 | X-RAY DIFFRACTION | f_dihedral_angle_d17.039 | 937 | X-RAY DIFFRACTION | f_chiral_restr0.073 | 357 | X-RAY DIFFRACTION | f_plane_restr0.005 | 442 | | | | | |
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LS refinement shell | Resolution (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Refine-ID | % reflection obs (%) |
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1.9007-1.9686 | 0.222 | 145 | 0.1801 | 2804 | X-RAY DIFFRACTION | 86 | 1.9686-2.0475 | 0.204 | 141 | 0.1673 | 3059 | X-RAY DIFFRACTION | 93 | 2.0475-2.1407 | 0.1942 | 154 | 0.1632 | 3070 | X-RAY DIFFRACTION | 94 | 2.1407-2.2535 | 0.1861 | 175 | 0.1634 | 3130 | X-RAY DIFFRACTION | 96 | 2.2535-2.3947 | 0.1894 | 180 | 0.1639 | 3195 | X-RAY DIFFRACTION | 97 | 2.3947-2.5796 | 0.1975 | 196 | 0.1704 | 3186 | X-RAY DIFFRACTION | 98 | 2.5796-2.8391 | 0.1866 | 150 | 0.1798 | 3293 | X-RAY DIFFRACTION | 99 | 2.8391-3.2498 | 0.1865 | 189 | 0.1733 | 3314 | X-RAY DIFFRACTION | 99 | 3.2498-4.094 | 0.1705 | 186 | 0.1535 | 3352 | X-RAY DIFFRACTION | 99 | 4.094-44.1648 | 0.1738 | 168 | 0.1627 | 3550 | X-RAY DIFFRACTION | 98 |
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Refinement TLS params. | Method: refined / Origin x: -10.0518 Å / Origin y: 34.9385 Å / Origin z: 13.3354 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
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T | 0.2512 Å2 | 0.006 Å2 | 0.0063 Å2 | - | 0.2265 Å2 | -0.01 Å2 | - | - | 0.2662 Å2 |
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L | 1.8264 °2 | -0.1165 °2 | -0.1852 °2 | - | 0.4333 °2 | -0.2768 °2 | - | - | 0.9893 °2 |
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S | -0 Å ° | 0.0494 Å ° | -0.2592 Å ° | -0.0669 Å ° | -0.0156 Å ° | -0.0016 Å ° | 0.1216 Å ° | 0.017 Å ° | 0.0168 Å ° |
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Refinement TLS group | Selection details: chain A |
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