ソフトウェア | 名称 | バージョン | 分類 |
---|
PHENIX | 1.15.2_3472精密化 | HKL-2000 | | データ削減 | HKL-2000 | | 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 開始モデル: 7CUS 解像度: 1.9→26.86 Å / SU ML: 0.205 / 交差検証法: FREE R-VALUE / σ(F): 1.34 / 位相誤差: 26.1797 立体化学のターゲット値: GeoStd + Monomer Library + CDL v1.2
| Rfactor | 反射数 | %反射 |
---|
Rfree | 0.2359 | 976 | 5.06 % |
---|
Rwork | 0.1977 | 18294 | - |
---|
obs | 0.1996 | 19270 | 98.03 % |
---|
|
---|
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 |
---|
原子変位パラメータ | Biso mean: 40.11 Å2 |
---|
精密化ステップ | サイクル: LAST / 解像度: 1.9→26.86 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
---|
原子数 | 1646 | 0 | 0 | 96 | 1742 |
---|
|
---|
拘束条件 | Refine-ID | タイプ | Dev ideal | 数 |
---|
X-RAY DIFFRACTION | f_bond_d0.0057 | 1686 | X-RAY DIFFRACTION | f_angle_d0.7634 | 2298 | X-RAY DIFFRACTION | f_chiral_restr0.0465 | 255 | X-RAY DIFFRACTION | f_plane_restr0.005 | 299 | X-RAY DIFFRACTION | f_dihedral_angle_d12.6169 | 1015 | | | | | |
|
---|
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 (%) |
---|
1.9-2 | 0.2851 | 144 | 0.2437 | 2584 | X-RAY DIFFRACTION | 98.8 | 2-2.13 | 0.3101 | 130 | 0.2139 | 2597 | X-RAY DIFFRACTION | 99.78 | 2.13-2.29 | 0.2377 | 135 | 0.2024 | 2640 | X-RAY DIFFRACTION | 99.93 | 2.29-2.52 | 0.2229 | 147 | 0.2015 | 2604 | X-RAY DIFFRACTION | 99.35 | 2.52-2.88 | 0.2567 | 150 | 0.2146 | 2622 | X-RAY DIFFRACTION | 99.11 | 2.88-3.63 | 0.2343 | 141 | 0.2006 | 2613 | X-RAY DIFFRACTION | 97.25 | 3.63-26.86 | 0.2112 | 129 | 0.1787 | 2634 | X-RAY DIFFRACTION | 92.5 |
|
---|
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 | 2.85792859781 | 0.794684493531 | -2.95534811956 | 2.11087066133 | -1.78074168787 | 7.17335846813 | -0.0636221673251 | -0.122195189479 | 0.0136858382092 | 0.166370849944 | 0.0452653571339 | 0.16398080612 | -0.262927603129 | -0.412591967296 | 0.082556990552 | 0.192630064423 | 0.0248674943314 | -0.0117619860412 | 0.368991640511 | 0.0296569003852 | 0.249562968052 | -11.9634020537 | -1.07412748396 | 34.9745537554 | 2 | 2.99181348999 | -1.27321063648 | -1.06230441125 | 1.91846746512 | 1.27267997269 | 6.48672403392 | -0.426420685745 | 0.285011843498 | -0.834302523234 | 0.249421742854 | -0.0658075614012 | 0.356030043475 | 0.904722509477 | -0.371734004215 | 0.516434449052 | 0.354447286874 | -0.0763845687258 | 0.105310378958 | 0.287909121295 | -0.0451314818165 | 0.39957135658 | -0.11876821094 | -10.8945474672 | 10.8175394945 | 3 | 9.49797131495 | 7.16949949355 | -6.32406114188 | 9.6633455956 | -5.15205153721 | 8.16064637839 | -0.809835389633 | -1.46943036042 | -0.984680699995 | -0.425492142884 | 0.254083768485 | 0.37059590548 | 1.39351615891 | 0.760683697808 | 0.433454215022 | 0.507109022133 | 0.146850683181 | 0.114575814722 | 0.555827704263 | 0.0730356131746 | 0.630576646233 | 7.77258644361 | -15.3845458128 | -4.88529072942 | 4 | 3.38143145004 | -1.67103557033 | -0.299509850013 | 3.53530613636 | -0.556886831996 | 5.78244077578 | -0.0774833488448 | 0.382641787137 | -0.399787469018 | -0.268967896227 | -0.0866209092749 | 0.270306580143 | 0.483021124924 | -0.569730565778 | 0.153878625837 | 0.275118008716 | -0.0687564296604 | 0.00802654032445 | 0.34491960154 | -0.0782836029656 | 0.265796829789 | 2.23018934015 | -3.93859581922 | -2.06344228344 | 5 | 8.12992399725 | 1.91431831215 | -2.04001889236 | 6.30501552643 | -0.453231096307 | 8.97521944319 | 0.0302136031049 | 0.143310862331 | 0.0308430856714 | -0.161000290122 | 0.201496826203 | -0.856322195975 | -0.558819985061 | 0.582580966428 | -0.204283959065 | 0.231719864207 | -0.0414432847657 | 0.00872791634927 | 0.209688620625 | -0.0592506293684 | 0.272404479744 | 8.5048613448 | 2.97472737473 | 5.65787862506 | 6 | 6.00020816294 | 1.38038849857 | -1.49849721237 | 4.66065359468 | -0.988240949081 | 7.33608492927 | 0.264593698946 | -0.816075528337 | 0.0931913954521 | 0.806318498099 | -0.254916345517 | -0.30440082588 | -0.648210221564 | 0.515748240572 | 0.0252927858433 | 0.300792041329 | -0.0672724344715 | -0.0402552031542 | 0.293983063028 | 0.0307070968451 | 0.232584519207 | 4.96956279246 | 1.00691663132 | 21.2583171485 | 7 | 2.84934730461 | -0.262428989396 | -1.9526571899 | 2.95091433586 | 1.17312884278 | 6.84756324298 | -0.128807812846 | -0.300695002009 | -0.0222868130158 | 0.108024590194 | 0.0924176796905 | 0.0303355108466 | 0.0843403193039 | -0.0245152143172 | -0.0477831529396 | 0.161842251471 | 0.0148953202146 | 0.000699286624433 | 0.291948623472 | 0.0342619867041 | 0.173201357226 | -5.71287757681 | -4.07615573353 | 34.4395949589 | 8 | 3.67313548782 | 0.0154865962979 | -2.06180918743 | 2.8946934921 | 0.509443499014 | 6.86900105752 | -0.279512187202 | -0.414254913143 | -0.784127134513 | 0.462267575352 | 0.16991658072 | -0.0648977484987 | 1.19678770606 | -0.376072614262 | 0.307860260796 | 0.561554989617 | -0.00612183282197 | 0.0205370499568 | 0.363906371773 | 0.0847801333518 | 0.357505479379 | -7.36068514891 | -16.2004353609 | 38.4283548892 |
|
---|
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 21 through 51 )2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 52 through 70 )3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 71 through 83 )4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 84 through 127 )5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 128 through 146 )6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 147 through 168 )7 | X-RAY DIFFRACTION | 7 | chain 'A' and (resid 169 through 210 )8 | X-RAY DIFFRACTION | 8 | chain 'A' and (resid 211 through 236 ) | | | | | | | |
|
---|