Software | Name | Version | Classification |
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PHENIX | 1.20.1_4487refinementXDS | | data reductionXSCALE | | data scalingPHASER | | phasing | | | | |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.69→38.7 Å / SU ML: 0.2041 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 18.8995 Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
| Rfactor | Num. reflection | % reflection | Selection details |
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Rfree | 0.1803 | 2000 | 1.9 % | Random |
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Rwork | 0.1597 | 103230 | - | - |
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obs | 0.16 | 105230 | 85.96 % | - |
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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: 37.96 Å2 |
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Refinement step | Cycle: LAST / Resolution: 1.69→38.7 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 7625 | 0 | 12 | 638 | 8275 |
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Refine LS restraints | Refine-ID | Type | Dev ideal | Number |
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X-RAY DIFFRACTION | f_bond_d0.0093 | 7792 | X-RAY DIFFRACTION | f_angle_d0.9616 | 10572 | X-RAY DIFFRACTION | f_chiral_restr0.0635 | 1257 | X-RAY DIFFRACTION | f_plane_restr0.0124 | 1361 | X-RAY DIFFRACTION | f_dihedral_angle_d14.1775 | 2800 | | | | | |
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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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1.69-1.73 | 0.3099 | 121 | 0.2811 | 6259 | X-RAY DIFFRACTION | 73.49 | 1.73-1.78 | 0.2311 | 165 | 0.2203 | 8507 | X-RAY DIFFRACTION | 99.42 | 1.78-1.83 | 0.2073 | 164 | 0.1902 | 8453 | X-RAY DIFFRACTION | 98.8 | 1.83-1.88 | 0.2219 | 118 | 0.1896 | 6110 | X-RAY DIFFRACTION | 94.54 | 1.9-1.96 | 0.2087 | 58 | 0.1806 | 2961 | X-RAY DIFFRACTION | 39.04 | 1.96-2.04 | 0.1988 | 166 | 0.1707 | 8565 | X-RAY DIFFRACTION | 99.91 | 2.04-2.13 | 0.1905 | 99 | 0.1763 | 5124 | X-RAY DIFFRACTION | 59.97 | 2.13-2.24 | 0.1904 | 166 | 0.165 | 8566 | X-RAY DIFFRACTION | 99.77 | 2.24-2.38 | 0.1772 | 149 | 0.1514 | 7697 | X-RAY DIFFRACTION | 89.93 | 2.38-2.57 | 0.1638 | 164 | 0.1508 | 8522 | X-RAY DIFFRACTION | 99.19 | 2.57-2.82 | 0.1713 | 147 | 0.1596 | 7527 | X-RAY DIFFRACTION | 88.06 | 2.82-3.23 | 0.1899 | 167 | 0.1592 | 8614 | X-RAY DIFFRACTION | 100 | 3.23-4.07 | 0.153 | 148 | 0.1508 | 7659 | X-RAY DIFFRACTION | 88.66 | 4.07-38.7 | 0.1833 | 168 | 0.1511 | 8666 | X-RAY DIFFRACTION | 98.89 |
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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 | 6.12893171471 | 0.627018687254 | -0.303304341811 | 5.08564135946 | -0.467056591061 | 6.09912563776 | -0.00885314549559 | 0.483594772157 | 0.0902544987783 | -0.420649432184 | -0.00883157629353 | -0.249828306641 | -0.105473114659 | 0.160748596474 | -0.0425121194119 | 0.340758921156 | 0.0308598674482 | 0.0196690732742 | 0.162200762694 | 0.0616151370908 | 0.187797189873 | 26.6187572461 | 29.052852369 | 11.3158214437 | 2 | 5.98698375075 | -1.01149041053 | 2.57671570705 | 2.93993383901 | -1.81204383598 | 4.48756576724 | -0.00574434245413 | 0.252539446005 | 0.15098442153 | -0.110374380519 | -0.218476247165 | -0.482414923241 | -0.250458851723 | 0.421950412815 | 0.250488521049 | 0.391636554611 | -0.0168681844416 | 0.0578932458643 | 0.256288825834 | 0.10599984305 | 0.348538054709 | 32.8267996907 | 34.6812958731 | 11.4740260257 | 3 | 0.890068803907 | -0.087272020671 | 0.00854176102252 | 1.20554580628 | -0.20652697158 | 1.16080578116 | 0.0325799487357 | 0.0950838508014 | 0.110622837458 | -0.0841024369061 | -0.0919291859212 | -0.19138707516 | -0.145549835115 | 0.0638085210506 | 0.0415400735036 | 0.287080528057 | -0.00350588442406 | 0.014640556533 | 0.188650274529 | 0.027255466118 | 0.225967953953 | 36.3528527854 | 19.4579096243 | 20.9967015431 | 4 | 3.48727160704 | -2.27688581421 | -3.11401683854 | 1.7753056293 | 2.98501106686 | 7.86623379368 | 0.177502771723 | -0.0187985059918 | 0.284458348467 | -0.119533646942 | 0.145726180226 | -0.12026383029 | -0.263647901377 | 0.156028381572 | -0.335679542056 | 0.400921889519 | -0.00956999716185 | 0.0342432399711 | 0.257433480476 | -0.0742808415307 | 0.270646597962 | 33.1432084761 | 3.2710874647 | 1.82998307719 | 5 | 1.14822928058 | -0.720177234236 | 0.0226341764595 | 4.73637371586 | 1.61103330935 | 2.47566507366 | 0.0258001888126 | 0.0548327949566 | 0.0424051739599 | -0.120820866651 | -0.0495105172317 | 0.081487562535 | 0.043146321929 | -0.0791776682848 | 0.013964401824 | 0.236354805129 | 0.00143149811414 | 0.017899517285 | 0.204385044662 | 0.00679400165536 | 0.172941128959 | 22.8613218486 | 13.7110038716 | 19.6074573645 | 6 | 5.61898588688 | 0.237361568855 | -0.825931448205 | 4.56035761959 | -0.20914865509 | 3.20784737039 | 0.0137601770582 | -0.378347295255 | 0.233274903807 | 0.194857196912 | -0.04901082953 | 0.538818933694 | 0.00673676520449 | -0.193437715323 | -0.0317614629529 | 0.170544174671 | 0.0475535234451 | -0.0136109246973 | 0.256160959552 | -0.0446693179151 | 0.316527957052 | 0.59440716645 | 13.1881843235 | 29.563216253 | 7 | 3.55336005566 | -0.778194414318 | -0.896438315248 | 7.66860864974 | -3.45499650753 | 3.7819125729 | 0.287704747041 | -0.589289673561 | 0.214298672567 | 0.85328338519 | -0.103965949184 | 0.903499148153 | -0.438981148692 | -0.116276955511 | -0.185326229832 | 0.277180309258 | 0.0025766530181 | 0.0345856169498 | 0.459967481237 | -0.10218023772 | 0.42922365214 | -4.55547419339 | 10.9922442106 | 32.459876517 | 8 | 6.46714831299 | -5.77140456918 | 5.71737998807 | 5.32949622269 | -5.22019248626 | 5.12347464429 | 0.581236287303 | -0.0853233077736 | -0.705654643396 | -0.534964905029 | -0.0292793937443 | 0.985817963869 | 0.792065299654 | -0.35978308911 | -0.522211254342 | 0.311006166415 | -0.0386121949689 | -0.0279313661412 | 0.380932011417 | 0.00388365185951 | 0.471895005077 | -4.57555892833 | -1.34251884443 | 27.7163117547 | 9 | 1.28792208905 | -0.252722857235 | 0.465383703616 | 1.10643211602 | -0.2318208186 | 1.23599549211 | -0.0135226389668 | -0.147604186671 | -0.0288163875351 | 0.0129194958139 | 0.0314768202347 | 0.126779644254 | -0.0158004240766 | -0.202438390439 | -0.039675138176 | 0.219496607108 | 0.00888764078131 | -0.00230431274222 | 0.239247416404 | -0.00900048285471 | 0.214765696639 | 13.0525061564 | 1.79410779394 | 33.1610196783 | 10 | 1.85192090995 | -0.279174239543 | -0.453055598497 | 5.88915211824 | 2.03237573485 | 2.23636823718 | 0.00487504658032 | -1.02814043235 | 0.259295054589 | 1.19970712373 | -0.125027154727 | 0.71156902349 | -0.0313128622003 | -0.233869652109 | 0.151490037794 | 0.630289620565 | 0.0240463342887 | 0.127334573894 | 0.569692219813 | -0.103270579373 | 0.408901858191 | 17.148689937 | 20.9540998787 | 49.0827201218 | 11 | 2.71108347686 | 0.0718362858379 | 1.70573831383 | 1.96829099881 | -0.0100151772669 | 2.86504246632 | -0.0234403028838 | -0.010037665717 | 0.0670282013881 | -0.00367905397972 | 0.0176491740009 | 0.0655911395552 | -0.127803456493 | -0.0613832075124 | 0.0107451443397 | 0.248763548923 | 0.0180733900272 | 0.011760345267 | 0.191516633336 | 0.00669524788474 | 0.19758843363 | 17.9080047508 | 13.7068320518 | 27.0660344139 | 12 | 7.0545409772 | -1.88169342357 | -0.956108720287 | 8.58606116889 | -0.994639756199 | 7.78787231332 | -0.461701892392 | -0.133974642343 | -0.368568319492 | -0.245914010785 | 0.297564262925 | -0.447198604065 | 0.337546957522 | -0.0350123111921 | 0.0316121419535 | 0.306274960762 | 0.00323587928516 | 0.0515827822116 | 0.160806859103 | 0.0720901684986 | 0.266668586776 | 37.4412971939 | -20.4163996362 | 46.2207866212 | 13 | 3.55003820058 | -0.449403184064 | -0.403284754329 | 7.6191379924 | -1.50898462123 | 4.46997103661 | -0.132845142805 | 0.0345218423505 | -0.210939179792 | -0.326148831939 | -0.0222364537448 | -0.0325650743496 | 0.355486100553 | 0.0641583169901 | 0.154925114898 | 0.314856707138 | 0.0151653352937 | 0.0600533591986 | 0.23113374223 | 0.0362811634121 | 0.307391340973 | 36.7540840086 | -22.930928042 | 42.5681195892 | 14 | 6.43177682736 | 5.33229941359 | 0.69984365717 | 4.80164569614 | 2.0974153312 | 7.04281711577 | 0.293586275063 | 0.520403682904 | -1.15000907782 | -0.525839212885 | 0.156170587821 | 0.979145085924 | 1.4221372777 | -0.0395479065561 | -0.31025585025 | 0.608998426941 | -0.00403058613371 | -0.0500456400538 | 0.30379825091 | 0.0450316184479 | 0.884905015904 | 36.1841142486 | -32.8236148831 | 41.683571887 | 15 | 6.88211947913 | -0.31714331075 | 0.244893712701 | 3.211475329 | -1.09901212428 | 3.8484475648 | -0.0940994975507 | -0.623708225143 | -0.500442975322 | 0.203137138615 | 0.12689958373 | 0.330634688135 | 0.227297305182 | -0.252024797196 | -0.0834040042386 | 0.338874410202 | -0.0261821311458 | 0.0354264055156 | 0.307683426747 | 0.114418427095 | 0.395321370833 | 26.29460146 | -23.194378291 | 51.9750142509 | 16 | 1.62255495953 | -0.0474098408235 | 1.29312518047 | 0.741942313053 | -0.227955186369 | 2.64828113981 | 0.0909564571297 | -0.116624291433 | -0.159365930429 | -0.0450745034896 | -0.00608950373384 | 0.0742657508383 | 0.253885880598 | -0.117731573658 | -0.10423597521 | 0.249887074267 | -0.0105235433801 | -0.0134000830655 | 0.212699404522 | 0.00257782676242 | 0.220271056889 | 24.0068003065 | -10.1898497149 | 39.7064658742 | 17 | 3.41849901886 | -0.514121963716 | -0.27338834685 | 2.64676508474 | -1.37557306982 | 0.767145571094 | -0.103122609254 | 0.195224734274 | -0.358889508954 | -0.271289273375 | -0.244134548572 | 0.257136258128 | 0.731453672408 | -0.463065064751 | 0.245106005752 | 0.334216331938 | -0.0648636053763 | 0.0375976613447 | 0.196006394377 | -0.00283883685924 | 0.258887435322 | 31.6764194454 | -12.9980202341 | 34.3493101615 | 18 | 2.14259002091 | -0.583582418339 | 0.142450029261 | 3.0903233088 | 0.377057786533 | 6.67162633594 | 0.0460946448478 | 0.160673839744 | -0.20085189789 | -0.350191237994 | -0.12429762854 | -0.0752096250449 | 0.195300618333 | 0.0316896538625 | 0.0395304677465 | 0.180084404132 | -0.00702396068142 | 0.0446676146299 | 0.16160852498 | 0.00275059493683 | 0.234320537117 | 37.3383463519 | -10.5915685053 | 29.4551735124 | 19 | 8.23488067637 | 2.77642519846 | -0.414065948146 | 7.33621445713 | 0.199741771856 | 4.45027980237 | 0.244529008228 | -0.359520833788 | 0.146740863821 | 0.501880395669 | -1.03698206556 | -0.487698306409 | 0.028881415949 | 0.404981978417 | 0.609795226969 | 0.209712299541 | 0.0259687467077 | -0.048692407573 | 0.406791445276 | 0.194167242875 | 0.535117612292 | 59.8226678523 | -3.96101830378 | 34.4496233602 | 20 | 2.20447384151 | -0.30172509533 | -1.4757840951 | 0.0761542265919 | 0.489178168232 | 5.00398232445 | 0.0199280987885 | -0.434685826477 | 0.525014556559 | 0.254383173433 | -0.309363568562 | -0.865426258779 | -0.632279372941 | 0.738610679682 | 0.18878367792 | 0.265029338249 | -0.0599046470497 | -0.0789588094534 | 0.443133476889 | 0.12368366849 | 0.685302094823 | 61.6301626948 | 2.22032643317 | 37.1675963969 | 21 | 2.78011341563 | -1.13950173708 | 0.988775234624 | 4.53280938902 | -4.88536740666 | 5.40426074281 | -0.129666656032 | -0.330938135501 | 0.310048490024 | 0.814827616892 | -0.637195583516 | -1.30478385738 | -0.813534556122 | 0.77725888917 | 0.617484244651 | 0.437339542093 | -0.10626867778 | -0.203140642694 | 0.614263631996 | 0.240830137002 | 0.954133018465 | 67.206231977 | 3.50972139511 | 36.5162615701 | 22 | 4.01500246092 | -2.95045144669 | -0.0107227371406 | 5.30394384518 | -0.128829883274 | 1.95730956823 | 0.141729592193 | 0.529550241881 | 0.0922517194169 | -0.634143066973 | -0.492143615796 | -0.808740301702 | 0.0369035049981 | 0.423131246496 | 0.159177915456 | 0.310358362525 | -0.0315404267823 | 0.105270368742 | 0.612972725417 | 0.251186849649 | 0.863584972686 | 66.4935984236 | 3.8833973064 | 22.4904652003 | 23 | 2.70800560558 | -1.77242728285 | -0.639031629228 | 2.56482207199 | -0.0833992582309 | 0.998117366829 | -0.142662455759 | -0.290038419649 | 0.220230574498 | 0.11161508791 | 0.164791309221 | -0.808104619974 | -0.0952142040399 | 0.287503283518 | 0.0348512902236 | 0.22857968208 | -0.0570076429713 | -0.0575870280168 | 0.300209093517 | 0.0613409924278 | 0.443905548912 | 51.7061038479 | 13.1468219836 | 31.7835381907 | 24 | 1.21575448462 | -0.487230511007 | -0.222661902036 | 3.15115657511 | 0.539787787117 | 1.71052843797 | -0.000881936945755 | 0.00351985462267 | 0.0558281433591 | -0.0871852009025 | -0.133404978693 | -0.50149251616 | -0.0482871007492 | 0.211314017627 | 0.0920873970975 | 0.190422070524 | -0.00850387655537 | -0.000591319590724 | 0.234955203779 | 0.059322438554 | 0.321979517382 | 48.18849465 | 6.50067389927 | 27.4893346628 | 25 | 4.36285706401 | 1.32914212566 | -1.00632221575 | 8.52400901506 | 3.63526351813 | 2.58443848863 | -0.185712854884 | 0.159855411139 | 0.725944555294 | 1.06476204384 | 0.141739015469 | -1.23603178144 | -0.696442418739 | 0.878790582783 | 0.0979561463175 | 0.848510609801 | -0.11671241828 | -0.24965827195 | 0.521957847479 | 0.0671656730314 | 0.552255223292 | 46.1041528102 | 19.6144496693 | 51.7295102265 | 26 | 1.80379518953 | -0.27955872801 | -0.0144360186096 | 2.36877346082 | 1.02231053985 | 4.81326982267 | -0.0259863429239 | -0.0851954720636 | -0.0722276767528 | 0.188262627967 | -0.109402387756 | -0.23940060109 | 0.0344045501392 | 0.121551665604 | 0.121006529141 | 0.20664669676 | -0.0368432749449 | -0.0379659073005 | 0.21087596469 | 0.0537988392167 | 0.279598496176 | 43.2997286141 | 0.241446545825 | 39.53658278 |
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Refinement TLS group | Refine-ID: X-RAY DIFFRACTION ID | Refine TLS-ID | Selection details | Auth asym-ID | Label asym-ID | Auth seq-ID | Label seq-ID |
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1 | 1 | chain 'A' and (resid 4 through 47 )AA4 - 47 | 1 - 44 | 2 | 2 | chain 'A' and (resid 48 through 85 )AA48 - 85 | 45 - 82 | 3 | 3 | chain 'A' and (resid 86 through 195 )AA86 - 195 | 83 - 192 | 4 | 4 | chain 'A' and (resid 196 through 225 )AA196 - 225 | 193 - 222 | 5 | 5 | chain 'A' and (resid 226 through 266 )AA226 - 266 | 223 - 263 | 6 | 6 | chain 'B' and (resid 3 through 47 )BB3 - 47 | 1 - 45 | 7 | 7 | chain 'B' and (resid 48 through 71 )BB48 - 71 | 46 - 69 | 8 | 8 | chain 'B' and (resid 72 through 85 )BB72 - 85 | 70 - 83 | 9 | 9 | chain 'B' and (resid 86 through 195 )BB86 - 195 | 84 - 193 | 10 | 10 | chain 'B' and (resid 196 through 233 )BB196 - 233 | 194 - 227 | 11 | 11 | chain 'B' and (resid 234 through 266 )BB234 - 266 | 228 - 260 | 12 | 12 | chain ' | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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