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: 2.8→47.79 Å / SU ML: 0.3685 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 25.5908 Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
| Rfactor | Num. reflection | % reflection | Selection details |
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Rfree | 0.2449 | 1367 | 5 % | Random |
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Rwork | 0.2133 | 25949 | - | - |
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obs | 0.215 | 27316 | 99.7 % | - |
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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: 71.4 Å2 |
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Refinement step | Cycle: LAST / Resolution: 2.8→47.79 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 7618 | 0 | 4 | 52 | 7674 |
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Refine LS restraints | Refine-ID | Type | Dev ideal | Number |
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X-RAY DIFFRACTION | f_bond_d0.0027 | 7735 | X-RAY DIFFRACTION | f_angle_d0.4951 | 10482 | X-RAY DIFFRACTION | f_chiral_restr0.0433 | 1239 | X-RAY DIFFRACTION | f_plane_restr0.0039 | 1352 | X-RAY DIFFRACTION | f_dihedral_angle_d12.0862 | 2781 | | | | | |
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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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2.8-2.9 | 0.3379 | 136 | 0.3432 | 2590 | X-RAY DIFFRACTION | 99.67 | 2.9-3.02 | 0.3053 | 135 | 0.2904 | 2546 | X-RAY DIFFRACTION | 99.81 | 3.02-3.15 | 0.3165 | 136 | 0.2896 | 2589 | X-RAY DIFFRACTION | 99.71 | 3.15-3.32 | 0.3311 | 136 | 0.2949 | 2603 | X-RAY DIFFRACTION | 99.64 | 3.32-3.53 | 0.2728 | 135 | 0.2348 | 2546 | X-RAY DIFFRACTION | 99.78 | 3.53-3.8 | 0.2709 | 138 | 0.211 | 2613 | X-RAY DIFFRACTION | 99.89 | 3.8-4.18 | 0.2499 | 136 | 0.2096 | 2598 | X-RAY DIFFRACTION | 99.78 | 4.18-4.79 | 0.1982 | 136 | 0.1743 | 2593 | X-RAY DIFFRACTION | 99.71 | 4.79-6.03 | 0.2162 | 138 | 0.1911 | 2612 | X-RAY DIFFRACTION | 99.75 | 6.03-47.79 | 0.2031 | 141 | 0.1724 | 2659 | 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 | 8.43514300372 | -0.96084765026 | 2.65342746513 | 4.62332603439 | 0.695127350976 | 2.5581674044 | 0.142841842798 | 1.32921536564 | 0.0424380328306 | -0.644857473895 | -0.0300986123604 | -0.42573429719 | -0.457913344907 | -0.172488348294 | -0.0565946293655 | 0.924553442938 | -0.00316861033314 | -0.0498200497603 | 0.590707402508 | 0.02781527814 | 0.449850040454 | 26.9721057606 | 14.4174905488 | 11.9506862073 | 2 | 7.91938044933 | -3.07876835652 | 5.8155909391 | 4.67176017045 | -2.54042877207 | 4.73435229977 | -0.239674877329 | 0.920791969849 | -0.751609917996 | -0.355673598529 | 0.0140212351354 | 0.0842668790688 | -0.409993699283 | 0.620798474766 | 0.33334400878 | 0.809295908408 | -0.0985596062758 | 0.0247484005107 | 0.607119733076 | 0.0870890541485 | 0.48901796898 | 30.0634959731 | 18.0651071222 | 7.10286781789 | 3 | 2.93940480825 | -3.53407565174 | -1.56219108016 | 7.7568428891 | 0.616494660489 | 2.27388899866 | -0.0794015425903 | 0.309488686829 | 0.622947495374 | -0.327795160545 | -0.0381338847689 | -1.22573896756 | -0.357401641198 | 0.376131221193 | 0.103750822432 | 0.931480887777 | -0.218860777202 | -0.117542766995 | 0.798524602181 | 0.0733435324855 | 0.616884993594 | 39.1033364867 | 12.1765809717 | 15.8747944474 | 4 | 6.4272040982 | -6.85416140833 | -3.43334786016 | 8.68132283157 | 4.97034796251 | 5.21901198429 | 0.67922557716 | 0.127307321424 | 1.02229706056 | -1.01402100124 | -0.26717207206 | -1.36779137091 | -1.02010057797 | 0.499701477036 | -0.149626509755 | 0.754928692183 | -0.169803952231 | -0.076132926033 | 0.659562399807 | 0.209653263028 | 0.606810139444 | 41.0891919564 | 11.403662842 | 22.2029601151 | 5 | 2.46679346252 | -1.53155082885 | 0.443274254061 | 3.38316644867 | -2.36666885664 | 2.35439059817 | -0.0771758865643 | 0.150515634787 | 0.108245764111 | 0.185820980743 | -0.0482980212809 | -0.0489156521324 | -0.112995840783 | -0.0412938714208 | 0.0670487760633 | 0.464931163914 | -0.119630068965 | -0.0903548179021 | 0.457110391454 | 0.00547609718124 | 0.320200141487 | 33.460935 | 2.3787230943 | 23.1569783795 | 6 | 5.33677231324 | -2.49849639597 | -4.49376230516 | 1.62000811523 | 0.944041864268 | 9.09775266212 | 0.115982221569 | 0.0111776070339 | 0.0570787712327 | 0.553891053975 | 0.0962912033494 | 0.108945326789 | -0.309082734674 | 0.128603089199 | -0.322846230272 | 0.952405284216 | 0.0108872802098 | -0.0491225554498 | 0.658233499273 | -0.100530617647 | 0.625427782603 | 33.7634779709 | -10.4649476135 | 0.842717243197 | 7 | 1.99507503285 | -0.495233388821 | 0.541282043747 | 3.58719000407 | -1.67901906455 | 1.51564902455 | -0.0711576106382 | 0.0734686287572 | 0.00194602434288 | -0.213700758663 | 0.1455079554 | 0.360985020875 | 0.097154347515 | -0.00214731516365 | -0.12428251 | 0.634729036846 | -0.0450616922152 | 0.00815063204632 | 0.508143093736 | -0.0193656283824 | 0.367354932651 | 24.103420706 | -1.49670938184 | 19.4157297027 | 8 | 4.37497450155 | 4.29856455266 | -3.4669740345 | 4.7295530695 | -3.91660286702 | 9.44484543011 | 0.199229989051 | -0.413659007429 | 0.461466733008 | 0.953110445669 | 0.572624948189 | 0.987584446419 | -1.93517502842 | 0.0161764255746 | -0.631632455137 | 0.822273489149 | 0.102091384411 | -0.157969717243 | 0.758008628727 | 0.136156476661 | 0.848648276144 | 2.82332658836 | -1.95191230192 | 26.6532250778 | 9 | 9.62549554133 | 2.95013522932 | -4.61386145129 | 3.53714904585 | 0.325502242155 | 3.35714272905 | 0.0530908372356 | -0.863325709071 | 0.0660828233349 | 0.773738914277 | -0.273797004879 | 0.035501317754 | -0.695129632846 | -0.470835987691 | 0.190605241184 | 0.45046022706 | 0.0713137142145 | -0.177436236231 | 0.606602224398 | -0.00817006980624 | 0.584254122474 | -0.87723666758 | -0.300013129973 | 33.5103506037 | 10 | 3.70752524684 | -0.633199815865 | 0.590317635771 | 3.2557360133 | -0.715302572493 | 3.31402767802 | -0.0570957419678 | -0.215559561584 | -0.366501358153 | 0.0927692653158 | 0.201152726812 | 0.627453376555 | 0.211298536962 | -0.593173981807 | -0.0931718014737 | 0.357706096697 | -0.0389879410898 | -0.0526004452751 | 0.377115028748 | 0.0234295218636 | 0.444994729499 | 10.1780117928 | -13.213541641 | 32.3307956933 | 11 | 7.79175523845 | 1.7594057573 | 6.20460149489 | 3.93423619364 | 2.22999057462 | 8.83207089837 | 0.288792066021 | -2.08189797408 | 0.940488968453 | 1.28417712943 | -0.578152366058 | 1.00063107779 | -0.213068192586 | -0.912669158578 | 0.0992845106023 | 1.15477368843 | 0.0106213405185 | 0.0890432622265 | 1.25917276081 | -0.0255830435202 | 1.08390597741 | 17.9320892949 | 4.57599602054 | 47.2904978065 | 12 | 2.74713492223 | -0.910085508572 | -1.53450667931 | 5.23649434037 | 0.615660910718 | 0.873576339483 | -0.0656006184407 | -0.152210451966 | 0.115921466972 | 0.189284766494 | 0.225262146461 | 0.264302345895 | -0.223998309169 | 0.351605518032 | -0.191710129964 | 0.722185961449 | 0.0167122412238 | -0.0236344469524 | 0.573165878118 | 0.08608441 | 0.434995260675 | 19.630408257 | 0.767735749326 | 31.208826841 | 13 | 4.66764824911 | -3.58022940937 | -1.60310621714 | 6.88452882355 | -0.752318407443 | 6.64017090149 | 0.289188980444 | 0.248812844475 | -0.825778263789 | -0.379830500635 | -0.162953116102 | 0.222829500972 | 0.936216834616 | -1.06276418524 | -0.0160511230901 | 0.594608366852 | 0.00505251565018 | -0.0873223195009 | 0.644126563067 | 0.0761793915626 | 0.524104837514 | 36.5576620375 | -36.6803850337 | 44.6049867059 | 14 | 3.29275022651 | -0.840518729646 | 0.724846680416 | 3.08858303934 | -1.76038192294 | 2.26828370756 | 0.0896359984122 | -0.311498475056 | -0.731377342893 | 0.0246645150013 | 0.187962045694 | 0.370121839907 | 0.448011607705 | -0.22252442902 | -0.24461143272 | 0.506844035206 | -0.0414496018237 | -0.0426733963792 | 0.368763282202 | 0.00924964398806 | 0.464499586035 | 26.8833175385 | -29.2905498767 | 43.1225173843 | 15 | 3.52389237891 | -2.05923972521 | -1.9670376591 | 5.37398888455 | 1.56956189331 | 4.35843445308 | -0.423505063675 | -0.126376093227 | -0.0886733193762 | 0.688236022747 | 0.201132660045 | 0.340980668717 | 0.190188734828 | 0.00564553902801 | 0.0934014732477 | 0.314809618904 | -0.120710409674 | -0.142083022689 | 0.301676924656 | 0.051291981118 | 0.339046533996 | 34.7948837078 | -23.1067397091 | 39.4784141963 | 16 | 2.61060332445 | 1.28756173134 | -2.52099636382 | 8.11951869374 | -5.03778797076 | 4.35639291349 | 0.120866638421 | -0.0429603624298 | -0.315766184873 | -1.91410037584 | -1.4189519011 | -0.450925994094 | 1.05554011936 | -0.146299673233 | 1.18452114283 | 2.54526672992 | -0.470660184535 | 0.166910167151 | 1.70251571143 | -0.0555542964112 | 1.70002268193 | 26.8286406277 | -37.515564159 | 18.7499994472 | 17 | 1.46245327834 | -1.65455704876 | -3.47610228949 | 2.44635073985 | 4.58640553942 | 9.00612623953 | 0.157701372587 | 0.650744266952 | -1.40458020882 | -3.964746096 | -0.542377888598 | 1.33336098824 | 0.906467647196 | -0.541424906539 | 0.371617203111 | 1.75196440069 | -0.0202244882687 | -0.254585514 | 1.23887055201 | -0.281407507874 | 1.02945986035 | 33.3547241737 | -33.7279717224 | 13.4383546958 | 18 | 2.10883908862 | -0.278742412493 | -1.77311729144 | 5.38207352267 | 0.561035213395 | 1.87507521026 | -0.131628646485 | -0.0953214977191 | -0.157411126783 | -0.223947640168 | -0.250164473851 | -0.268871471376 | -0.00811690577445 | 0.235556424881 | 0.232424037761 | 0.353469010219 | -0.00724912513932 | -0.0788020373328 | 0.464909804141 | 0.0188140604803 | 0.376245243453 | 39.6371550117 | -23.1174519444 | 33.4540171826 | 19 | 5.20872326997 | 0.287796501688 | -1.08355499454 | 2.00244356483 | -2.86124539267 | 4.18417387502 | 0.284608908844 | -0.404461372019 | 0.412642616391 | 1.27868835528 | -0.685841163176 | -1.94557900788 | -0.77527815839 | 1.47488363095 | 0.377563055205 | 0.676442528481 | -0.0519733352404 | -0.263027108086 | 1.14026533516 | 0.265696056303 | 1.24554251039 | 62.3774575014 | -12.7620893071 | 37.2864536254 | 20 | 0.681072181418 | -0.780781165966 | 0.530240793604 | 1.44043579791 | -0.580883772736 | 3.35803484911 | 0.37680834009 | -0.766521990156 | -0.0103954305387 | -0.0507156260346 | -0.134993602836 | 0.175266705535 | -0.494738338695 | 0.966219840713 | -0.0881535372024 | 0.785662450389 | -0.24037091658 | -0.140696057726 | 1.76550750964 | 0.535533876349 | 1.65175065586 | 67.6308131124 | -10.6264844315 | 36.7837128208 | 21 | 1.07651398573 | -1.47831059689 | 1.01798965361 | 2.12785137748 | -1.5950942338 | 1.35760745249 | -0.0735334661155 | 0.177858536199 | 0.240577513886 | -1.45349710467 | -0.173784498831 | -0.603429318185 | 0.700836122145 | 0.533737798484 | 0.444360657852 | 0.932042470059 | 0.0118079545666 | 0.117819576912 | 1.79001897465 | 0.632832988459 | 1.71666993018 | 67.3425806554 | -10.0660129697 | 23.0712151357 | 22 | 4.2929198405 | -1.61677604557 | 0.002920356649 | 5.18857203038 | 0.44188229468 | 1.50004436937 | -0.128040599669 | 0.386142833803 | 0.397175403087 | -0.154523509013 | -0.326650459003 | -1.17140203566 | -0.230573943622 | 0.369655640358 | 0.531088464628 | 0.591131020466 | -0.134341356167 | -0.0242937999777 | 0.787180070799 | 0.222967124111 | 0.721897195165 | 53.6405291338 | -3.15910706358 | 26.7453818167 | 23 | 2.47200422543 | -0.568293571222 | -0.0645669428776 | 4.46771112375 | 1.51236186285 | 2.84948095775 | -0.0397447361305 | -0.204900272743 | 0.21252882805 | -0.168786203216 | -0.119833504666 | -0.412512230657 | -0.381515561295 | 0.684007532024 | 0.225569568552 | 0.507471298335 | -0.0699228973614 | -0.134187111615 | 0.653386695058 | 0.135499470682 | 0.455036942251 | 45.9833777526 | -8.62887257899 | 30.5491269951 | 24 | 5.47174809593 | 1.4613100571 | 5.69652460426 | 8.83446773471 | -1.00725108911 | 6.6937722188 | -1.6196135459 | 1.26858028494 | 0.513513698674 | 1.83968584879 | 0.643027283194 | -1.56365654042 | -2.49899695483 | 1.44215789451 | 0.824711976674 | 1.56473732397 | -0.20103939583 | -0.353321333793 | 1.16562855286 | 0.165206785913 | 1.197130145 | 50.2103897124 | 6.8949203751 | 49.315088723 | 25 | 1.65675365922 | 0.776705503387 | -2.11981377258 | 5.24437657043 | 3.18160342695 | 6.28251595597 | -0.826824643865 | -0.549009841468 | 0.787858377599 | 0.119664516444 | 0.526122907071 | -0.517159562339 | -1.27295544825 | 1.33370678568 | 0.482743706058 | 1.36179224985 | -0.0734374528806 | -0.404787724767 | 0.983040579614 | 0.101919847688 | 0.805735756901 | 44.3985852882 | 4.0809816577 | 55.1620183788 | 26 | 5.09350034014 | -0.835472555521 | -1.36071918675 | 7.05358379047 | 3.80684475668 | 8.0347985375 | -0.345540398378 | -0.230781055418 | -0.0364010933407 | 0.598548708728 | -0.41338716663 | 0.142325668167 | -0.194422541644 | 0.481721052401 | 0.752177384387 | 0.638269836333 | -0.0491072424312 | -0.122803880269 | 0.540042940539 | 0.135066803514 | 0.509673640134 | 44.205151124 | -13.4814062883 | 39.8968147361 |
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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 6 through 45 )AA6 - 45 | 1 - 40 | 2 | 2 | chain 'A' and (resid 46 through 71 )AA46 - 71 | 41 - 66 | 3 | 3 | chain 'A' and (resid 72 through 108 )AA72 - 108 | 67 - 103 | 4 | 4 | chain 'A' and (resid 109 through 137 )AA109 - 137 | 104 - 132 | 5 | 5 | chain 'A' and (resid 138 through 195 )AA138 - 195 | 133 - 190 | 6 | 6 | chain 'A' and (resid 196 through 223 )AA196 - 223 | 191 - 218 | 7 | 7 | chain 'A' and (resid 224 through 266 )AA224 - 266 | 219 - 261 | 8 | 8 | chain 'B' and (resid 5 through 21 )BC5 - 21 | 1 - 17 | 9 | 9 | chain 'B' and (resid 22 through 58 )BC22 - 58 | 18 - 54 | 10 | 10 | chain 'B' and (resid 59 through 190 )BC59 - 190 | 55 - 186 | 11 | 11 | chain 'B' and (resid 191 through 223 )BC191 - 223 | 187 - 201 | 12 | 12 | chain ' | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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