ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | 1.11.1_2575精密化 | XDS | | データ削減 | XDS | | データスケーリング | PHASER | | 位相決定 | |
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精密化 | 構造決定の手法: 分子置換 / 解像度: 1.80048236056→46.9961366314 Å / SU ML: 0.228991376352 / 交差検証法: FREE R-VALUE / σ(F): 1.9613439742 / 位相誤差: 30.0478257331 立体化学のターゲット値: GeoStd + Monomer Library + CDL v1.2
| Rfactor | 反射数 | %反射 |
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Rfree | 0.243854432982 | 1596 | 4.94960458986 % |
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Rwork | 0.195452200843 | 30649 | - |
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obs | 0.197811004035 | 32245 | 73.7062265704 % |
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溶媒の処理 | 減衰半径: 0.9 Å / VDWプローブ半径: 1.11 Å / 溶媒モデル: FLAT BULK SOLVENT MODEL |
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原子変位パラメータ | Biso mean: 35.5688336135 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.80048236056→46.9961366314 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3540 | 0 | 8 | 304 | 3852 |
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拘束条件 | Refine-ID | タイプ | Dev ideal | 数 |
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X-RAY DIFFRACTION | f_bond_d0.00443883729132 | 3723 | X-RAY DIFFRACTION | f_angle_d0.745453338116 | 5080 | X-RAY DIFFRACTION | f_chiral_restr0.0520552466107 | 571 | X-RAY DIFFRACTION | f_plane_restr0.00435837058 | 659 | X-RAY DIFFRACTION | f_dihedral_angle_d14.6007488078 | 2251 | | | | | |
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LS精密化 シェル | 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Refine-ID | % reflection obs (%) |
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1.8005-1.8586 | 0.343070169533 | 29 | 0.335308620119 | 744 | X-RAY DIFFRACTION | 19.325 | 1.8586-1.925 | 0.402408291016 | 58 | 0.290944860505 | 1070 | X-RAY DIFFRACTION | 28.5497342445 | 1.925-2.0021 | 0.287445532889 | 95 | 0.26174681231 | 1515 | X-RAY DIFFRACTION | 40.6873894364 | 2.0021-2.0932 | 0.304598159544 | 109 | 0.253398979803 | 2384 | X-RAY DIFFRACTION | 62.3717788341 | 2.0932-2.2036 | 0.28698071677 | 150 | 0.237922718545 | 3172 | X-RAY DIFFRACTION | 82.7397260274 | 2.2036-2.3416 | 0.277546865935 | 193 | 0.230414462123 | 3409 | X-RAY DIFFRACTION | 91.5607524148 | 2.3416-2.5224 | 0.294685550339 | 192 | 0.227786707693 | 3649 | X-RAY DIFFRACTION | 96.7019133938 | 2.5224-2.7762 | 0.268605647114 | 208 | 0.225881556041 | 3646 | X-RAY DIFFRACTION | 97.2495584153 | 2.7762-3.1779 | 0.273205347644 | 210 | 0.212808950263 | 3705 | X-RAY DIFFRACTION | 97.4365355898 | 3.1779-4.0035 | 0.220964048093 | 177 | 0.170198471837 | 3659 | X-RAY DIFFRACTION | 97.1631205674 | 4.0035-46.9961366314 | 0.174782776025 | 175 | 0.145861649906 | 3696 | X-RAY DIFFRACTION | 97.3346743777 |
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精密化 TLS | 手法: 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 | 2.14693308959 | -0.163514272534 | 0.140376899261 | 6.95471894283 | 0.544025515311 | 6.7306541672 | -0.320787898791 | -0.647739554132 | -0.201133902303 | 0.108925781066 | 0.301985510973 | -0.905257709968 | 0.670284068472 | 0.932094075089 | 0.0132967815418 | 0.342573313335 | 0.100199062384 | -0.0303121167353 | 0.290689873175 | 0.00750339387304 | 0.316245356221 | 0.792382284112 | -14.149828304 | 2.399250187 | 2 | 9.4331028549 | 4.79029836107 | 5.61506379254 | 5.70885195797 | -0.396022117624 | 6.5601111826 | 0.145409494017 | 0.801265106699 | 0.0555374731309 | -1.02274730976 | 0.229447314119 | -2.63110243844 | -0.12422150626 | 2.73490501864 | -0.328802148315 | 0.633931659187 | -0.0970147028651 | 0.347417827841 | 0.698448492165 | -0.166931595189 | 1.15833495086 | 6.99504763899 | 2.33549975521 | -1.79519419489 | 3 | 1.61328593222 | -0.867568118974 | -0.126220599671 | 1.38483335825 | 0.439149277389 | 1.87585919436 | -0.165121293074 | -0.454666562302 | -0.0651934300735 | 0.369374059846 | 0.37094760493 | -0.079626162744 | 0.240060177226 | 0.100110482291 | -0.140178410547 | 0.172004381738 | -0.00128821187423 | -0.0135313934405 | 0.180055224207 | 0.0462785407674 | 0.135546455377 | -6.96608729804 | -7.90107030181 | 2.96751270128 | 4 | 2.70507768718 | -1.55155262855 | -0.572570018809 | 1.17719086506 | 1.04397248927 | 2.29877298838 | -0.0792425331958 | -0.69100041176 | -0.0328657235604 | 0.296614117658 | 0.439246669409 | -0.265263416704 | 0.00294511237641 | 0.468437636023 | -0.262578336837 | 0.174788180427 | 0.0147864838309 | -0.0373867274928 | 0.282944304721 | -0.00501781802406 | 0.221372714411 | -2.99066283185 | -7.06626519532 | 4.50327807199 | 5 | 0.866831108483 | 0.458808983455 | -0.512701742406 | 3.2673258442 | -2.15804083781 | 4.87502966754 | -0.00225117151203 | -0.455784982662 | -0.561530809828 | 0.331264284081 | -0.118512952899 | 0.0419642933353 | 0.554592298793 | -0.0480177155574 | -0.182789251056 | 0.229772112001 | -0.0821954814346 | 0.121831511892 | 0.241895101326 | 0.237292792404 | 0.296308944752 | -17.4406206304 | -11.7157625635 | 1.03814739652 | 6 | 4.4406470392 | 0.293554156552 | -0.0505723359348 | 4.77566035187 | -0.328163935808 | 3.76196352243 | 0.130099802774 | 0.385181333298 | 0.86189797398 | -0.42308047657 | -0.0501300435893 | 0.0589365405245 | -0.8085636338 | -0.0872991333568 | -0.00152993082035 | 0.299598441962 | 0.0378164493222 | 0.0282744923386 | 0.211215530759 | 0.0665418669863 | 0.233607984844 | -19.1280807097 | 5.74574509627 | -17.3693645847 | 7 | 6.53772224272 | -6.4651406008 | 3.29468038558 | 9.9061277707 | -0.601349202117 | 3.66953071951 | 0.0362595232973 | -1.46231400191 | 1.67017763555 | 1.02236808345 | -0.591381059219 | -2.81694747328 | -0.638628023236 | 1.95565233857 | 0.50911047264 | 0.356528535478 | -0.230332751733 | -0.00397006927892 | 1.01902161293 | -0.0485617766112 | 0.893782681809 | -0.80365104029 | 3.93722044087 | -14.4470816957 | 8 | 1.25527944106 | 0.230334599682 | -1.21214770593 | 3.7225031185 | -0.88163070294 | 4.0322970665 | 0.00886199066197 | 0.0656953868613 | 0.0206124713699 | -0.426127596439 | 0.0226621364392 | -0.256663259666 | -0.31607964481 | 0.291633974718 | 0.418982900981 | 0.164227096264 | -0.177699313402 | 0.0837181558282 | 0.0947689822963 | 0.0870375604939 | 0.0734701979553 | -12.8992067901 | -1.01287883275 | -15.5416668558 | 9 | 1.86415497639 | -0.883747826719 | -0.495820540972 | 1.80849026265 | 0.385260454646 | 1.35585522607 | 0.236501800918 | 0.0135205999158 | 0.128841822264 | 0.0280142706886 | -0.151596822466 | -0.0910282181394 | -0.065535834252 | -0.108267381015 | 0.0347493429205 | 0.0531207253893 | -0.0785933236665 | 0.08674568104 | 0.130321146018 | 0.0712959150934 | 0.0517128177297 | -16.7623988031 | 1.53399999015 | -10.221598664 | 10 | 3.7334834199 | 0.373419348367 | -3.4175503434 | 8.33928522996 | -6.35110699106 | 8.66988099766 | 0.421018301084 | 0.679030009221 | -0.255219593321 | -0.383234325316 | -0.484815735229 | 0.0141084013278 | 0.0391003222937 | 0.159249376158 | 0.0313668705258 | 0.190739411054 | 0.0317029687922 | -0.0230483415267 | 0.25352917544 | -0.0434869104335 | 0.128904391583 | -4.81520825293 | -13.9405825313 | -23.1320111518 | 11 | 2.26418747456 | -1.68979059773 | 3.10347802608 | 2.13654176111 | -2.21411001072 | 4.27501682724 | 0.468898388815 | 0.766553106353 | 0.0822043478669 | -0.621311797478 | -0.447493923506 | -0.080071443282 | -0.225397634603 | -0.104706851828 | -0.0513468099959 | 0.352742453035 | 0.190176541105 | 0.00395416157567 | 0.444802568339 | 0.00629459072763 | 0.14405688019 | -13.0527418388 | -7.49557265865 | -28.396225665 | 12 | 0.888990271112 | -1.5258912894 | 0.163953518099 | 3.73888284035 | 0.726506315897 | 0.934677166025 | 0.145279500758 | 0.120346792495 | 0.348558162744 | -0.105078009706 | -0.138533732777 | -0.45008101934 | -0.327089360436 | 0.367511411555 | -0.0540769071223 | 0.127714194138 | -0.0916024728179 | 0.0537632452668 | 0.196543317524 | 0.0112568324807 | 0.22041079582 | -8.70674496266 | -1.16779449909 | -13.3281632609 | 13 | 5.27450608133 | 2.30387950733 | 2.9384529179 | 9.48777699996 | 3.53673488902 | 6.2305386879 | 0.0454708682398 | 0.937168775587 | 0.377837297637 | -0.757652331654 | -0.0567766282368 | -0.0120403928126 | -0.732351697485 | 0.144488172344 | 0.0381753748581 | 0.25581479774 | 0.0563271232898 | 0.0285926946702 | 0.261332234379 | 0.0804785079993 | 0.143010815724 | -17.7163303591 | 1.85816025563 | -21.8632421142 | 14 | 4.38851457635 | -1.1445498811 | 1.95486375763 | 1.69587655647 | -0.678914429132 | 6.03899045749 | 0.13971834792 | 0.119863908652 | -0.467744370283 | -0.015312570518 | -0.117142399269 | 0.591008553541 | 0.44354431103 | -0.628598387631 | -0.0257888361653 | 0.202599692865 | -0.122328315771 | -0.0251902896245 | 0.154809320102 | -0.0947330667252 | 0.373775157706 | -17.2630428069 | -14.4780845079 | -13.1987273406 | 15 | 2.87715446191 | -0.930668977143 | -0.862777771581 | 1.88925922069 | 0.903750934318 | 0.644276897224 | 0.534329144939 | 0.905845213904 | -0.200131447449 | -0.69691271927 | -0.366960868365 | -0.158258749979 | -0.0673324811531 | -0.275561342592 | -0.102751312788 | 0.631432793368 | 0.379570134569 | -0.174273491141 | 0.637684252496 | -0.202848747302 | 0.422387943526 | 13.785658338 | -36.0034784135 | -25.4396234236 | 16 | 4.36313155767 | 0.879055088318 | 0.967301827372 | 9.33375874592 | -1.30166950145 | 3.33846234508 | 0.413130696612 | 0.966438716135 | -0.109329686199 | -0.270250095683 | -0.106130560463 | -0.653211149595 | 0.431543511972 | 0.668344055386 | -0.141916967723 | 0.279955356783 | 0.188912190378 | -0.0739513730509 | 0.466988014051 | -0.0432091985299 | 0.298315657878 | 8.15775076245 | -23.0892561536 | -25.2466366643 | 17 | 4.02692522743 | 0.234516491019 | -0.285865403268 | 3.16300282093 | 0.807589667283 | 5.20640473113 | 0.210524820132 | 0.461871835069 | -0.57307002211 | -0.0101840236701 | 0.107101762806 | 0.468016333787 | 0.595472460881 | -0.0622582336632 | -0.285896650998 | 0.269928563741 | 0.0366299166116 | -0.111960702666 | 0.234987830492 | -0.0023760844243 | 0.300427735631 | 3.87363676414 | -29.5313393848 | -15.9914288634 | 18 | 0.150469143666 | -0.484005338217 | 0.635082349589 | 5.72722548952 | -5.66420751642 | 5.82226704686 | 0.0517974923818 | 0.492752119447 | 0.0615258595831 | -0.137614568377 | -0.551281130378 | -0.957411463385 | -0.17186469195 | 0.802492731473 | 0.55961253636 | 0.3654383203 | 0.137669738406 | 0.00335716447436 | 0.508003495889 | -0.00626683125108 | 0.447934781372 | 16.4430945618 | -24.470457028 | -21.9943042501 | 19 | 3.10072809436 | -1.01978143563 | 1.43601250943 | 2.20755837414 | 1.58346816471 | 2.92168522307 | 0.634891516908 | 0.47886668619 | -0.648873978309 | -0.219193125216 | -0.190599708901 | 0.0798722581063 | 0.542531706125 | -0.17588178604 | -0.303072206882 | 0.462632566512 | 0.148550967665 | -0.262707921744 | 0.354492968136 | -0.130416156506 | 0.554020577335 | 11.6813743053 | -36.9350648359 | -18.7272940456 | 20 | 1.05373604413 | -1.52870629274 | -0.690564916272 | 3.98234731919 | 0.412257084361 | 0.667967953007 | 0.636675544486 | 0.582627038984 | -0.502970374997 | -0.417711543337 | -0.276412793144 | 0.0897198003781 | 0.527852311706 | 0.126183012166 | -0.0553851258245 | 0.374993931089 | 0.134278372467 | -0.193648747207 | 0.327547393049 | -0.111571622641 | 0.353235508414 | 3.44751752794 | -27.0162941993 | -24.4353973834 | 21 | 1.75694175102 | 0.728106318483 | 1.06819733635 | 0.367243061622 | 0.848587738915 | 3.15443817754 | -0.173946838533 | -0.400354924207 | 0.177313214704 | 0.30047126977 | 0.193013538071 | -0.231615897878 | 0.312277152045 | 0.143118063598 | -0.39821467014 | 0.445524252779 | 0.238912241354 | -0.223259402146 | 0.642486800683 | -0.364859651214 | 0.450987622702 | -23.0835272452 | 18.2245485742 | 17.975650664 | 22 | 0.505083482133 | -1.06546005938 | 1.19049235452 | 2.34868986302 | -2.01580973754 | 5.19635395845 | -0.0801332461843 | -0.308908844327 | 0.665440840529 | 0.241077018225 | 0.563645826894 | -0.582778560266 | -0.389194631017 | -0.265573296035 | -0.187742089234 | 0.349651093766 | 0.149467611794 | -0.0488344380274 | 0.301866070744 | -0.15705489018 | 0.394697693704 | -37.0877410066 | 23.7795786897 | 9.28227093928 | 23 | 4.08989064453 | 1.34042138697 | 1.61550344941 | 6.73267770403 | 1.55669920392 | 1.86090391096 | -0.130986325602 | -0.289621563917 | 0.306144981928 | 0.126443753734 | 0.22664393691 | -0.62459908704 | -0.46046822907 | 0.413102624783 | -0.226491169422 | 0.449626262811 | -0.118703251796 | -0.0233651797282 | 0.740646350048 | -0.486309082995 | 0.926896844921 | -15.6129543593 | 19.2898929907 | 10.2377703646 | 24 | 4.00437841137 | 2.0229960566 | -4.82086509225 | 3.60285597856 | -2.06253920036 | 5.86009997132 | -0.380945907772 | -0.214328403047 | -0.127262733353 | 0.249344960034 | 0.350556919159 | -0.125391392499 | 0.0541264973467 | -0.288344950173 | 0.00828208467508 | 0.184949283213 | 0.0663499416184 | 0.0144929943442 | 0.259728105165 | 0.0346063107641 | 0.138373571305 | -32.2722693081 | 9.8858097041 | 8.58332835306 | 25 | 1.37359953602 | -1.23309480969 | -1.79279537919 | 2.74998959319 | -0.703716710832 | 5.6088396551 | -0.126401906499 | -0.105133880819 | 0.521435386626 | 0.0581127823576 | 0.302944728088 | -0.234695445061 | -0.292258923526 | -0.255414771858 | -0.0995752286953 | 0.184928841107 | -0.0132634811549 | -0.0455820505073 | 0.161546737669 | -0.0250677350571 | 0.215647124321 | -30.601256022 | 17.2197378825 | 3.86314648375 | 26 | 3.1916607293 | -2.19319277394 | -1.74260900489 | 2.74988609701 | 0.942731138897 | 1.12929091134 | -0.32195885955 | -0.63673937998 | 0.349636663086 | 0.176847325079 | 0.459645060738 | -0.162026004042 | -0.171095128203 | -0.0936645495553 | -0.155724605153 | 0.207272510643 | 0.107763537894 | 0.000763528244864 | 0.365733588477 | -0.000700254943586 | 0.140193035161 | -26.0971582519 | 10.9023055486 | 9.92716506978 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection details |
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1 | X-RAY DIFFRACTION | 1 | chain 'A' and (resid -1 through 11 ) | 2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 12 through 22 )3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 23 through 66 )4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 67 through 95 )5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 96 through 114 )6 | X-RAY DIFFRACTION | 6 | chain 'B' and (resid -4 through 11 ) | 7 | X-RAY DIFFRACTION | 7 | chain 'B' and (resid 12 through 22 )8 | X-RAY DIFFRACTION | 8 | chain 'B' and (resid 23 through 31 )9 | X-RAY DIFFRACTION | 9 | chain 'B' and (resid 32 through 47 )10 | X-RAY DIFFRACTION | 10 | chain 'B' and (resid 48 through 57 )11 | X-RAY DIFFRACTION | 11 | chain 'B' and (resid 58 through 71 )12 | X-RAY DIFFRACTION | 12 | chain 'B' and (resid 72 through 86 )13 | X-RAY DIFFRACTION | 13 | chain 'B' and (resid 87 through 95 )14 | X-RAY DIFFRACTION | 14 | chain 'B' and (resid 96 through 114 )15 | X-RAY DIFFRACTION | 15 | chain 'C' and (resid 3 through 25 )16 | X-RAY DIFFRACTION | 16 | chain 'C' and (resid 26 through 40 )17 | X-RAY DIFFRACTION | 17 | chain 'C' and (resid 41 through 68 )18 | X-RAY DIFFRACTION | 18 | chain 'C' | | | | | | | | | | | | | | | |
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