ソフトウェア | 名称 | バージョン | 分類 |
---|
PHENIX | 1.13_2998精密化 | MOSFLM | | データ削減 | SCALA | | データスケーリング | Auto-Rickshaw | | 位相決定 | |
|
---|
精密化 | 構造決定の手法: 単波長異常分散 / 解像度: 1.68→19.63 Å / SU ML: 0.1958 / 交差検証法: FREE R-VALUE / σ(F): 1.34 / 位相誤差: 24.0777
| Rfactor | 反射数 | %反射 |
---|
Rfree | 0.2475 | 2157 | 5.11 % |
---|
Rwork | 0.2119 | - | - |
---|
obs | 0.2137 | 42244 | 99.07 % |
---|
|
---|
溶媒の処理 | 減衰半径: 0.9 Å / VDWプローブ半径: 1.11 Å |
---|
原子変位パラメータ | Biso mean: 29.79 Å2 |
---|
精密化ステップ | サイクル: LAST / 解像度: 1.68→19.63 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
---|
原子数 | 1310 | 0 | 1 | 243 | 1554 |
---|
|
---|
拘束条件 | Refine-ID | タイプ | Dev ideal | 数 |
---|
X-RAY DIFFRACTION | f_bond_d0.0059 | 1341 | X-RAY DIFFRACTION | f_angle_d0.8005 | 1803 | X-RAY DIFFRACTION | f_chiral_restr0.0592 | 196 | X-RAY DIFFRACTION | f_plane_restr0.0055 | 227 | X-RAY DIFFRACTION | f_dihedral_angle_d2.61 | 827 | | | | | |
|
---|
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 (%) |
---|
1.68-1.71 | 0.2784 | 135 | 0.2618 | 2549 | X-RAY DIFFRACTION | 95.24 | 1.71-1.76 | 0.2824 | 146 | 0.2492 | 2718 | X-RAY DIFFRACTION | 100 | 1.76-1.8 | 0.2357 | 158 | 0.2462 | 2676 | X-RAY DIFFRACTION | 100 | 1.8-1.86 | 0.3032 | 139 | 0.2357 | 2689 | X-RAY DIFFRACTION | 99.96 | 1.86-1.92 | 0.2667 | 162 | 0.2383 | 2702 | X-RAY DIFFRACTION | 99.9 | 1.92-1.99 | 0.2864 | 157 | 0.2375 | 2640 | X-RAY DIFFRACTION | 99.64 | 1.99-2.07 | 0.2287 | 159 | 0.212 | 2729 | X-RAY DIFFRACTION | 99.83 | 2.07-2.16 | 0.2619 | 142 | 0.2129 | 2656 | X-RAY DIFFRACTION | 99.5 | 2.16-2.27 | 0.2593 | 114 | 0.2054 | 2722 | X-RAY DIFFRACTION | 99.23 | 2.27-2.42 | 0.2893 | 113 | 0.22 | 2671 | X-RAY DIFFRACTION | 98.34 | 2.42-2.6 | 0.2738 | 170 | 0.23 | 2652 | X-RAY DIFFRACTION | 98.88 | 2.6-2.86 | 0.2653 | 169 | 0.2243 | 2647 | X-RAY DIFFRACTION | 98.98 | 2.86-3.28 | 0.2774 | 146 | 0.2105 | 2682 | X-RAY DIFFRACTION | 99.44 | 3.28-4.12 | 0.1772 | 149 | 0.1935 | 2667 | X-RAY DIFFRACTION | 99.44 | 4.12-19.63 | 0.2535 | 98 | 0.1901 | 2687 | X-RAY DIFFRACTION | 97.69 |
|
---|
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) |
---|
1 | 2.76407907338 | 0.787829058648 | -0.0720238565474 | 4.11766332284 | -2.35564767004 | 5.01898856637 | 0.329008321499 | -0.268737053343 | 0.0815722886626 | -0.0951466737278 | -0.30573151849 | 0.0279735116813 | 0.189047641057 | 0.203228089777 | 0.0297479345071 | 0.267569793646 | -0.0254178663298 | 0.0159088928271 | 0.159464505543 | -0.0232317683491 | 0.103935582155 | 26.4649093986 | 36.8452625944 | 17.7774383612 | 2 | 2.9027819114 | 1.84694350994 | -2.25148611032 | 2.02844382171 | -1.04565119461 | 3.993062738 | -0.0476676240012 | -0.0750348976111 | -0.158275747872 | -0.0283146774216 | -0.0451085739102 | -0.13532355483 | 0.014632850191 | 0.171756930301 | 0.0224157676195 | 0.214739802639 | 0.0333263870832 | 0.00686879915397 | 0.122283387842 | -0.00356260860872 | 0.15356447601 | 26.5917767954 | 27.0333084798 | 10.6991309506 | 3 | 0.509602959202 | -1.0054183168 | 1.16348213189 | 7.21886262932 | -3.43486076383 | 3.34101315149 | -0.0380727536096 | -0.289523083373 | -0.11943751863 | 0.873320586211 | 0.273803692757 | 0.225409282125 | -0.268854260083 | -0.107599545594 | -0.188237731135 | 0.304850303347 | 0.0252847364425 | 0.0555473430214 | 0.349302474957 | -0.0274392088777 | 0.314033935821 | 39.3546176875 | 15.4936435392 | 8.59875810363 | 4 | 2.00862725018 | -0.664702032087 | -0.20029616265 | 2.47588102083 | 0.791958316466 | 3.12795196052 | 0.0862658335049 | 0.166963003981 | 0.136743311731 | -0.328093508387 | 0.0524534637347 | -0.08248760304 | -0.288467172918 | 0.193581504639 | -0.113377009525 | 0.308638981226 | 0.00401489843425 | 0.0163942975143 | 0.155025700506 | 0.0150884328371 | 0.141865527879 | 28.902165672 | 37.9282493383 | 4.31627180639 |
|
---|
精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection details |
---|
1 | X-RAY DIFFRACTION | 1 | chain 'A' and (resid 10 through 31 )2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 32 through 81 )3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 82 through 123 )4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 124 through 167 ) | | | |
|
---|