ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | 1.20.1_4487精密化 | HKL-3000 | | データ削減 | HKL-3000 | | データスケーリング | MOLREP | | 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: 1.95→39.55 Å / SU ML: 0.3155 / 交差検証法: FREE R-VALUE / σ(F): 1.37 / 位相誤差: 34.6335 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 | 0.2357 | 1074 | 5.13 % |
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Rwork | 0.1967 | 19846 | - |
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obs | 0.1987 | 20920 | 95.93 % |
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溶媒の処理 | 減衰半径: 0.9 Å / VDWプローブ半径: 1.1 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: 56.35 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.95→39.55 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2086 | 0 | 12 | 39 | 2137 |
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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_d0.0027 | 2200 | X-RAY DIFFRACTION | f_angle_d0.5694 | 2997 | X-RAY DIFFRACTION | f_chiral_restr0.0434 | 334 | X-RAY DIFFRACTION | f_plane_restr0.0047 | 395 | X-RAY DIFFRACTION | f_dihedral_angle_d13.9065 | 809 | | | | | |
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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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1.95-2.04 | 0.3658 | 100 | 0.3358 | 1875 | X-RAY DIFFRACTION | 74.03 | 2.04-2.15 | 0.3383 | 144 | 0.2732 | 2376 | X-RAY DIFFRACTION | 93.68 | 2.15-2.28 | 0.299 | 148 | 0.2579 | 2558 | X-RAY DIFFRACTION | 99.63 | 2.28-2.46 | 0.3465 | 131 | 0.2369 | 2580 | X-RAY DIFFRACTION | 100 | 2.46-2.71 | 0.3048 | 106 | 0.2671 | 2601 | X-RAY DIFFRACTION | 99.89 | 2.71-3.1 | 0.2635 | 152 | 0.2332 | 2568 | X-RAY DIFFRACTION | 99.93 | 3.1-3.9 | 0.2117 | 140 | 0.1939 | 2614 | X-RAY DIFFRACTION | 99.93 | 3.9-39.55 | 0.1944 | 153 | 0.1499 | 2674 | X-RAY DIFFRACTION | 99.86 |
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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 | 4.37998465373 | -2.19485000877 | -1.10679367618 | 3.38897584494 | 1.19965918129 | 3.86105359734 | -0.00170700984143 | -0.0826977773018 | -0.258373695601 | -0.486194620957 | 0.325896115468 | -0.137834516232 | -0.801197237143 | 0.242650800141 | -0.358380778429 | 0.541096337449 | -0.0300983449673 | 0.0519775607384 | 0.461651825269 | -0.130487286086 | 0.375547242326 | -14.0880197046 | -31.9784748558 | 10.5294411455 | 2 | 3.18974957653 | 0.557510897705 | -0.284739069244 | 1.21860749583 | 0.0153373426304 | 4.58162444801 | 0.05416186717 | 0.379252111615 | 0.258741229857 | -0.0908046871875 | 0.537855254159 | -0.530373074115 | -0.425553889592 | 0.934855750349 | -0.528782538624 | 0.434992376894 | -0.182218462715 | 0.0642970958763 | 0.809549494858 | -0.272322768957 | 0.585317538762 | 0.676669515462 | -39.3302303087 | -1.93619940016 | 3 | 4.82446560883 | -0.318837204195 | -1.0646123603 | 0.128353626784 | 0.520062089091 | 1.86893018466 | 0.0398424175792 | 0.221924646694 | 0.663048668837 | -0.165519700711 | 0.36917087842 | -0.413532736422 | -0.788641254605 | 0.719534943294 | -0.510153395071 | 0.574660171493 | -0.245665348605 | 0.095497656114 | 0.588398744692 | -0.0504293234141 | 0.473304543283 | -5.22034377519 | -34.6136639453 | -6.39599568713 | 4 | 3.6082759906 | -0.0313528725957 | -1.22645309137 | 2.10104493436 | 1.69964303901 | 6.02935978228 | -0.0745559849718 | 0.539302545259 | 0.171554379707 | -0.340559415289 | 0.305495200461 | -0.0874566289517 | -0.714605448961 | -0.0176433325875 | -0.241762542808 | 0.390290094536 | -0.0996083942018 | -0.0139611421308 | 0.436998818407 | 0.00728352265224 | 0.338961382533 | -16.4544828332 | -37.3575263452 | -5.76416841695 | 5 | 4.00548795819 | -0.602760686243 | 0.841233681956 | 3.377385334 | 0.722884266657 | 3.34137325406 | 0.00789613783249 | 0.0557015344184 | -0.0878496402949 | 0.0893077894773 | 0.24959438253 | -0.154372420426 | 0.0118042445844 | 0.0475522257279 | -0.197015848775 | 0.316966186488 | -0.0419489371673 | -0.0453101020599 | 0.31633623594 | -0.0190323980812 | 0.283085068636 | -17.5891080112 | -45.3035954154 | 3.0162096604 | 6 | 6.77760868744 | -1.87128937344 | -1.05011964643 | 1.31203949864 | 0.728939688871 | 4.0872761752 | 0.0392714210136 | -0.092065530158 | -0.482945302554 | 0.0512258140323 | 0.33395276606 | -0.206529236423 | 0.289109460113 | 0.353779046569 | -0.31323391842 | 0.436619659488 | -0.0259203463768 | -0.0497887247307 | 0.344989949309 | -0.0911435943797 | 0.44740639698 | -14.5669882744 | -50.9117727998 | 5.1013476638 | 7 | 5.897601177 | -0.498289055053 | 1.13027627688 | 2.76467778005 | 1.43360999944 | 6.94864225571 | 0.0364705500711 | 0.162418044117 | -0.769737784546 | 0.479269839254 | 0.50066002505 | -0.800268579613 | 0.63719516131 | 1.94197480044 | -0.487304288319 | 0.726776756517 | 0.241797832865 | -0.167933734947 | 1.00270573607 | -0.323427383683 | 0.622318483878 | 4.34879454217 | -51.7849371975 | 8.8271636479 | 8 | 9.05296754838 | -2.35868027601 | -3.13935692094 | 7.06641001429 | 3.29714149021 | 2.22243741153 | 0.351529088732 | -0.591481554742 | -0.3175728505 | 0.823271926086 | -0.322227812688 | -0.158280492134 | 0.93137463356 | 0.0141845331842 | -0.0440730857847 | 0.560379199152 | -0.0516594929216 | -0.064440688205 | 0.500679213726 | 0.0457290679234 | 0.416311754155 | -18.5627782672 | -51.4404532294 | 14.2497495269 |
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精密化 TLSグループ | Refine-ID: X-RAY DIFFRACTION / Auth asym-ID: A / Label asym-ID: A ID | Refine TLS-ID | Selection details | Auth seq-ID | Label seq-ID |
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1 | 1 | chain 'A' and (resid 21 through 47 )21 - 47 | 1 - 27 | 2 | 2 | chain 'A' and (resid 48 through 93 )48 - 93 | 28 - 73 | 3 | 3 | chain 'A' and (resid 94 through 124 )94 - 124 | 74 - 104 | 4 | 4 | chain 'A' and (resid 125 through 180 )125 - 180 | 105 - 160 | 5 | 5 | chain 'A' and (resid 181 through 222 )181 - 222 | 161 - 202 | 6 | 6 | chain 'A' and (resid 223 through 251 )223 - 251 | 203 - 231 | 7 | 7 | chain 'A' and (resid 252 through 271 )252 - 271 | 232 - 251 | 8 | 8 | chain 'A' and (resid 272 through 290 )272 - 290 | 252 - 270 | | | | | | | | |
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