Software | Name | Version | Classification |
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MxCuBE | | data collectionSHELXCD | | phasingSHELXE | | model buildingREFMAC | 5.6.0117refinementXDS | | data reductionSCALA | | data scaling | | | | | | |
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Refinement | Method to determine structure: SAD / Resolution: 1.5→38.45 Å / Cor.coef. Fo:Fc: 0.973 / Cor.coef. Fo:Fc free: 0.964 / SU B: 2.074 / SU ML: 0.034 / Cross valid method: THROUGHOUT / σ(F): 1.7 / ESU R: 0.068 / ESU R Free: 0.062 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
| Rfactor | Num. reflection | % reflection | Selection details |
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Rfree | 0.16672 | 316 | 4.6 % | RANDOM |
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Rwork | 0.1267 | - | - | - |
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obs | 0.12859 | 6591 | 93.76 % | - |
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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 mean: 19.742 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.06 Å2 | 0 Å2 | -0 Å2 |
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2- | - | -0.06 Å2 | -0 Å2 |
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3- | - | - | 0.11 Å2 |
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Refinement step | Cycle: LAST / Resolution: 1.5→38.45 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 0 | 202 | 103 | 66 | 371 |
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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_d0.034 | 0.014 | 360 | X-RAY DIFFRACTION | r_angle_refined_deg3.537 | 1.993 | 576 | X-RAY DIFFRACTION | r_chiral_restr0.084 | 0.2 | 31 | X-RAY DIFFRACTION | r_gen_planes_refined0.038 | 0.02 | 211 | X-RAY DIFFRACTION | r_rigid_bond_restr9.612 | 3 | 360 | X-RAY DIFFRACTION | r_sphericity_free25.876 | 5 | 16 | X-RAY DIFFRACTION | r_sphericity_bonded13.777 | 5 | 360 | | | | | | | |
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LS refinement shell | Resolution: 1.5→1.539 Å / Total num. of bins used: 20
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.261 | 13 | - |
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Rwork | 0.136 | 365 | - |
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obs | - | - | 79.41 % |
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Refinement TLS params. | Method: refined / Origin x: -42.417 Å / Origin y: -39.996 Å / Origin z: 16.947 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
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T | 0.0093 Å2 | 0.0022 Å2 | 0.0022 Å2 | - | 0.0075 Å2 | 0.0026 Å2 | - | - | 0.0013 Å2 |
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L | 0.0001 °2 | -0.0001 °2 | 0.0001 °2 | - | 0.0002 °2 | 0.0001 °2 | - | - | 0.0002 °2 |
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S | -0.001 Å ° | -0.0004 Å ° | -0.0003 Å ° | 0.0004 Å ° | 0.001 Å ° | 0.0004 Å ° | -0.0009 Å ° | 0.0007 Å ° | -0.0001 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 | A1 - 10 | 2 | X-RAY DIFFRACTION | 1 | A11 - 13 | 3 | X-RAY DIFFRACTION | 1 | A14 - 87 | | | |
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