ソフトウェア | 名称 | バージョン | 分類 |
---|
PHENIX | 1.20.1_4487精密化 | xia2 | | データ削減 | xia2 | | データスケーリング | PHASER | | 位相決定 | |
|
---|
精密化 | 構造決定の手法: 分子置換 / 解像度: 1.94→20.19 Å / SU ML: 0.2304 / 交差検証法: FREE R-VALUE / σ(F): 1.35 / 位相誤差: 30.6461 立体化学のターゲット値: GeoStd + Monomer Library + CDL v1.2
| Rfactor | 反射数 | %反射 |
---|
Rfree | 0.22 | 432 | 4.86 % |
---|
Rwork | 0.2019 | 8449 | - |
---|
obs | 0.2028 | 8881 | 96.09 % |
---|
|
---|
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 |
---|
原子変位パラメータ | Biso mean: 29.63 Å2 |
---|
精密化ステップ | サイクル: LAST / 解像度: 1.94→20.19 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
---|
原子数 | 0 | 993 | 3 | 118 | 1114 |
---|
|
---|
拘束条件 | Refine-ID | タイプ | Dev ideal | 数 |
---|
X-RAY DIFFRACTION | f_bond_d0.0011 | 1113 | X-RAY DIFFRACTION | f_angle_d0.3323 | 1735 | X-RAY DIFFRACTION | f_chiral_restr0.0136 | 230 | X-RAY DIFFRACTION | f_plane_restr0.0018 | 46 | X-RAY DIFFRACTION | f_dihedral_angle_d10.8848 | 549 | | | | | |
|
---|
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 (%) |
---|
1.94-2.22 | 0.3245 | 110 | 0.2713 | 2581 | X-RAY DIFFRACTION | 88.43 | 2.22-2.8 | 0.3024 | 171 | 0.2563 | 2893 | X-RAY DIFFRACTION | 99.97 | 2.8-20.19 | 0.1773 | 151 | 0.1708 | 2975 | X-RAY DIFFRACTION | 99.74 |
|
---|
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 | 1.44995607372 | 0.334096286058 | -0.0696473983583 | 2.50797032054 | -0.893484926858 | 2.94702625063 | -0.017682357713 | -0.523090723066 | 0.0782905228773 | 0.310830978845 | -0.393933781185 | -0.83219401123 | 0.0624490836137 | 0.774843504868 | 0.357474264179 | 0.240696030211 | 0.00745560113295 | -0.039029811143 | 0.306325659553 | 0.0110232493102 | 0.289390631458 | 19.1012207713 | -33.9631584267 | 16.7498405149 | 2 | 1.94197002622 | 0.286589971853 | 0.112723680716 | 0.267170599545 | 0.718063808604 | 3.00680202635 | 0.355089474214 | -0.324391478927 | -0.057334249301 | 0.0371376785287 | 0.0379709017486 | -0.357531779254 | -0.0804813287097 | -0.10324313416 | -0.375869606688 | 0.379375805209 | -0.0928100750264 | -0.00562502053676 | 0.500694882061 | -0.0386979159021 | 0.433566346792 | 22.4873328911 | -23.3277078282 | 12.5690613829 | 3 | 0.461666068392 | -0.16456899708 | -0.224129260201 | 0.441317332988 | 0.318887458131 | 1.25800255804 | 0.00591731495398 | -0.0339169590235 | 0.0895530809861 | -0.0604257623589 | -0.00431884791631 | -0.00380593385834 | 0.00522041053709 | 0.255686704965 | 0.0127955505008 | 0.268821529368 | -0.00774519946207 | -0.0190670225779 | 0.305046660911 | 0.00688536940241 | 0.294405983007 | 11.4685576727 | -28.4550424627 | 5.72505098521 | 4 | 0.449647045505 | -0.163710405592 | 0.375085232944 | 0.236702457359 | -0.555321145364 | 1.2279521307 | 0.0241887396885 | -0.0491932175942 | 0.0055919096129 | -0.0173222971656 | 0.0213680646247 | 0.0729754705093 | 0.131287711224 | -0.0192887906463 | -0.0452653210526 | 0.26907351516 | -0.00234185337989 | -0.00205784592635 | 0.246668161792 | -0.00959179548061 | 0.311405907204 | 6.60938196926 | -36.5283182392 | 18.9704349435 |
|
---|
精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection details | Auth asym-ID | Label asym-ID | Auth seq-ID |
---|
1 | X-RAY DIFFRACTION | 1 | chain 'A' and (resid 41 through 45 )AA41 - 45 | 2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 46 through 46 )AA46 | 3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 1 through 20 )AA1 - 20 | 4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 21 through 40 )AA21 - 40 | | | | | | | | | | | | |
|
---|