Software | Name | Version | Classification |
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PHENIX | 1.20.1_4487refinementPHENIX | 1.20.1_4487refinementPROCOR | | data reductionPROCOR | | data scalingPHASER | | phasing | | | | | | |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.96→56.96 Å / SU ML: 0.217 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 29.8609 Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.2298 | 1068 | 4.96 % |
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Rwork | 0.2031 | 20484 | - |
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obs | 0.2045 | 21552 | 99.16 % |
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL |
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Displacement parameters | Biso mean: 33.78 Å2 |
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Refinement step | Cycle: LAST / Resolution: 1.96→56.96 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 0 | 1965 | 5 | 145 | 2115 |
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Refine LS restraints | Refine-ID | Type | Dev ideal | Number |
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X-RAY DIFFRACTION | f_bond_d0.0157 | 2193 | X-RAY DIFFRACTION | f_angle_d2.0869 | 3408 | X-RAY DIFFRACTION | f_chiral_restr0.0902 | 456 | X-RAY DIFFRACTION | f_plane_restr0.0149 | 93 | X-RAY DIFFRACTION | f_dihedral_angle_d10.6867 | 1086 | | | | | |
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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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1.96-2.05 | 0.2997 | 143 | 0.3057 | 2538 | X-RAY DIFFRACTION | 99.55 | 2.05-2.16 | 0.3411 | 151 | 0.2776 | 2521 | X-RAY DIFFRACTION | 99.66 | 2.16-2.29 | 0.2853 | 112 | 0.2757 | 2580 | X-RAY DIFFRACTION | 99.7 | 2.29-2.47 | 0.3002 | 132 | 0.2576 | 2528 | X-RAY DIFFRACTION | 99.44 | 2.47-2.72 | 0.3183 | 121 | 0.265 | 2600 | X-RAY DIFFRACTION | 99.71 | 2.72-3.11 | 0.2732 | 122 | 0.2324 | 2519 | X-RAY DIFFRACTION | 97.2 | 3.11-3.92 | 0.1852 | 140 | 0.1563 | 2543 | X-RAY DIFFRACTION | 98.64 | 3.92-56.96 | 0.1687 | 147 | 0.1514 | 2655 | X-RAY DIFFRACTION | 99.4 |
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Refinement TLS params. | Method: refined / Refine-ID: X-RAY DIFFRACTION ID | L11 (°2) | L12 (°2) | L13 (°2) | L22 (°2) | L23 (°2) | L33 (°2) | S11 (Å °) | S12 (Å °) | S13 (Å °) | S21 (Å °) | S22 (Å °) | S23 (Å °) | S31 (Å °) | S32 (Å °) | S33 (Å °) | T11 (Å2) | T12 (Å2) | T13 (Å2) | T22 (Å2) | T23 (Å2) | T33 (Å2) | Origin x (Å) | Origin y (Å) | Origin z (Å) |
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1 | 0.0724428409877 | -0.239386667833 | -1.31764033238 | 0.386715833611 | -0.0733737593754 | 4.89580237333 | -0.05687585116 | -0.157927871968 | 0.01635973301 | 0.0771227233494 | 0.0520895241136 | 0.00883875359348 | 0.407076945766 | 0.336081624169 | -0.00898880089759 | 0.249250385793 | 0.0335806041821 | 0.00456595921993 | 0.344432014589 | 0.0303967669347 | 0.209936484388 | -15.877691802 | -0.701516111358 | 21.5080161636 | 2 | 3.80124246922 | -0.0551212091276 | -0.00795957758312 | 3.19764203812 | -2.83577321151 | 5.53556071551 | 0.0902215102705 | -0.0519246740493 | -0.173865869418 | -0.159549313614 | -0.156039036092 | 0.655188210548 | 0.703884175026 | -0.0117535011168 | 0.0592980997354 | 0.324684569239 | 0.0123358249881 | 0.0641299673865 | 0.220692869741 | -0.0329386204722 | 0.208723463842 | -21.6482386869 | -4.3590856368 | 30.9792616336 | 3 | 3.33501714504 | -0.379355518584 | 1.78771652234 | 3.34751340453 | -1.67563287999 | 1.60898409993 | 0.42053653418 | 0.0451845117692 | 0.0535464555723 | -0.316755617608 | 0.0566549805951 | -0.388438971401 | 0.104589150546 | 0.163234711967 | -0.435556154429 | 0.498962289472 | 0.00536431220528 | 0.00563810509788 | 0.40263471921 | -0.00202727600677 | 0.214960444397 | -15.6217979161 | 2.81469504116 | 19.5772296998 | 4 | 2.47693171087 | 0.533912108797 | -0.971892421887 | 3.39906986707 | -4.55649384966 | 6.32423403023 | 0.210699365985 | 0.222476017249 | -0.0317453824751 | -0.391008432173 | 0.168610535901 | 0.228576661998 | 0.308705050797 | 0.0977043187953 | -0.315247131733 | 0.268948616697 | -0.0142649643367 | -0.0452778836449 | 0.332118500577 | -0.00155403425773 | 0.205668892328 | -19.1641206389 | -1.97907453658 | 4.65369227734 | 5 | 0.0819972998784 | -0.234251613107 | 1.06423466171 | 0.362017245688 | -1.72735123981 | 4.9280180853 | 0.081119112039 | 0.0463004843092 | 0.0447700776506 | 0.122532183793 | 0.118776808377 | 0.0919245445904 | -0.3476312746 | -0.165965896167 | -0.241051225275 | 0.321260775003 | 0.0618681754461 | 0.0122305677052 | 0.415858879224 | 0.0291810108268 | 0.25801727751 | -30.3198468906 | 15.241538857 | 16.6414182956 | 6 | 3.88947722885 | -0.519803946601 | -1.42912166867 | 1.69376900018 | -0.166257707824 | 3.4339678372 | -0.160337130837 | -0.789156809258 | 0.483870737013 | 0.183175858825 | 0.0522201666334 | 0.0961128428562 | -0.205283907187 | 0.842310508199 | 0.094970435838 | 0.190238717629 | -0.0132807494702 | -0.0666351740064 | 0.272155218804 | 0.0433764743355 | 0.244924779473 | -30.7038987101 | 21.7170053359 | 6.81122602157 | 7 | 2.10669416644 | -0.0172684870718 | -1.27086994606 | 2.02208060014 | -0.0995734535333 | 0.853200750687 | -0.0237991858937 | 0.151168345294 | -0.0824589654939 | 0.0885042941833 | 0.153562117231 | -0.164406698701 | -0.204131026775 | 0.12187681033 | -0.163544921917 | 0.357513198423 | 0.00734270509155 | -0.00331491972889 | 0.497015361815 | 0.0195439080734 | 0.216599372501 | -32.9590209025 | 12.9105325769 | 18.6879985425 | 8 | 7.59152662569 | 3.31066215488 | -2.15421688206 | 6.29513520049 | -2.45239971123 | 4.96176708878 | 0.259281610456 | -0.507659313785 | 0.570775848544 | 0.349722924225 | 0.241403474167 | 0.307331445419 | -0.750555098336 | -0.213170701497 | -0.471185112309 | 0.373351443536 | 0.0485394693719 | 0.0563980937374 | 0.313116366586 | -0.0154823819478 | 0.20866859858 | -31.1404308097 | 18.8664386299 | 33.4603079585 | 9 | -0.0227055312938 | -0.22527770761 | -0.909412552372 | -0.559186307946 | 0.501222835858 | 7.79991619206 | 0.0895208774386 | 0.0528913077756 | -0.124531274646 | -0.0359644176183 | -0.033053813184 | 0.0513116371715 | 0.371225991806 | -0.580847032692 | -0.093348729651 | 0.381321729878 | -0.0666391551534 | -0.0320354172856 | 0.290212835081 | 0.024895473094 | 0.247509318181 | -24.974904355 | 7.85711214524 | 54.7307994238 | 10 | 5.46661988089 | -1.51238754729 | 3.08391740391 | 1.95809217386 | -1.77117429659 | 4.12079006522 | -0.192166619485 | -0.484759391059 | -0.768416672214 | 0.454807550913 | 0.281234177439 | 0.248250759891 | -0.191540835119 | -0.153948658285 | -0.0890524892207 | 0.248487700033 | -0.00571862077505 | -0.020625637158 | 0.310295930046 | -0.0300456170539 | 0.261190923528 | -28.5331141461 | 3.97124365615 | 44.7324527633 | 11 | 1.4050050837 | -0.561760718171 | -0.0435890821131 | 1.51770127834 | 0.0365587854947 | -0.0212979214329 | 0.265289047969 | -0.438846897717 | 0.229045518291 | 0.129553144563 | -0.071631959132 | -0.172178222326 | -0.00708629497314 | 0.342627484449 | -0.0958382135012 | 0.469902725116 | 0.0285191473986 | 0.042921455663 | 0.379365147789 | -0.0207812960504 | 0.204723273779 | -20.749961581 | 7.07869202304 | 56.932713204 | 12 | 7.10472389412 | -2.12422796542 | 1.62647511112 | 5.85270940292 | -0.538225929453 | 3.55670842235 | 0.0339815615441 | -0.0441734669115 | -0.0992984961408 | 0.109998195534 | 0.0795767847182 | 0.0831198229437 | 0.411100708499 | -0.427058437881 | -0.031275259087 | 0.308780950207 | -0.0287888601 | 0.0271831286915 | 0.344606533693 | 0.0160180279347 | 0.23359915219 | -28.9356051812 | 6.05546488209 | 71.7785523515 |
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Refinement TLS group | ID | Refine-ID | Refine TLS-ID | Selection details | Auth asym-ID | Label asym-ID | Auth seq-ID |
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1 | X-RAY DIFFRACTION | 1 | chain 'A' and (resid 1 through 15 )AA1 - 15 | 2 | X-RAY DIFFRACTION | 2 | chain 'B' and (resid 1 through 5 )BB1 - 5 | 3 | X-RAY DIFFRACTION | 3 | chain 'B' and (resid 6 through 10 )BB6 - 10 | 4 | X-RAY DIFFRACTION | 4 | chain 'B' and (resid 11 through 16 )BB11 - 16 | 5 | X-RAY DIFFRACTION | 5 | chain 'C' and (resid 1 through 15 )CC1 - 15 | 6 | X-RAY DIFFRACTION | 6 | chain 'D' and (resid 1 through 5 )DD1 - 5 | 7 | X-RAY DIFFRACTION | 7 | chain 'D' and (resid 6 through 10 )DD6 - 10 | 8 | X-RAY DIFFRACTION | 8 | chain 'D' and (resid 11 through 16 )DD11 - 16 | 9 | X-RAY DIFFRACTION | 9 | chain 'E' and (resid 1 through 15 )EE1 - 15 | 10 | X-RAY DIFFRACTION | 10 | chain 'F' and (resid 1 through 5 )FF1 - 5 | 11 | X-RAY DIFFRACTION | 11 | chain 'F' and (resid 6 through 10 )FF6 - 10 | 12 | X-RAY DIFFRACTION | 12 | chain 'F | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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