ソフトウェア 名称 バージョン 分類 MOSFLMデータ削減 Aimlessデータスケーリング PHENIX位相決定 PHENIX1.19.2_4158精密化
精密化 構造決定の手法 : 分子置換開始モデル : 1YLT解像度 : 1.5→48.48 Å / SU ML : 0.105 / 交差検証法 : FREE R-VALUE / σ(F) : 1.34 / 位相誤差 : 14.5409 立体化学のターゲット値 : GeoStd + Monomer Library + CDL v1.2Rfactor 反射数 %反射 Rfree 0.1652 1900 5.02 % Rwork 0.1446 35947 - obs 0.1456 37847 98.46 %
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 : 11.94 Å2 精密化ステップ サイクル : LAST / 解像度 : 1.5→48.48 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 1953 0 0 435 2388
拘束条件 Refine-ID タイプ Dev ideal 数 X-RAY DIFFRACTION f_bond_d0.0101 1982 X-RAY DIFFRACTION f_angle_d1.2263 2699 X-RAY DIFFRACTION f_chiral_restr0.073 322 X-RAY DIFFRACTION f_plane_restr0.0117 355 X-RAY DIFFRACTION f_dihedral_angle_d5.7364 282
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 (%)1.5-1.54 0.1948 132 0.165 2505 X-RAY DIFFRACTION 96.95 1.54-1.58 0.1917 134 0.1547 2538 X-RAY DIFFRACTION 97.7 1.58-1.63 0.1557 121 0.1433 2505 X-RAY DIFFRACTION 97.77 1.63-1.68 0.1641 137 0.1441 2560 X-RAY DIFFRACTION 98.36 1.68-1.74 0.1997 161 0.1406 2529 X-RAY DIFFRACTION 98.32 1.74-1.81 0.1615 127 0.1372 2575 X-RAY DIFFRACTION 98.76 1.81-1.89 0.1684 132 0.139 2575 X-RAY DIFFRACTION 98.83 1.89-1.99 0.1614 145 0.1308 2549 X-RAY DIFFRACTION 98.79 1.99-2.11 0.1613 120 0.1295 2583 X-RAY DIFFRACTION 99.01 2.11-2.28 0.1402 155 0.1333 2565 X-RAY DIFFRACTION 99.09 2.28-2.51 0.1507 145 0.1375 2599 X-RAY DIFFRACTION 99.24 2.51-2.87 0.1601 133 0.1469 2573 X-RAY DIFFRACTION 99.01 2.87-3.61 0.1743 125 0.1501 2642 X-RAY DIFFRACTION 99.18 3.62-48.48 0.1694 133 0.16 2649 X-RAY DIFFRACTION 97.51
精密化 TLS 手法 : refined / Refine-ID : X-RAY DIFFRACTION
大きな表を表示 (25 x 10) 大きな表を隠す 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 2.72738272176 0.678619391662 0.274774617385 1.04601038224 -0.299846423243 1.33327407588 0.0160905281961 0.178990654045 0.00250545791572 -0.162528349551 -0.0774801921073 -0.114777752462 -0.0594490054016 0.170588806561 0.0273892962053 0.0593619013093 0.0174428306396 0.0269006952125 0.0534014094951 -0.00102011172888 0.0506611518919 23.4455368432 6.96309935401 1.70071616044 2 0.744877433633 0.0283282550032 -0.374676371957 0.314003343885 -0.0237179375494 0.441411211295 0.0165172863214 0.0770837982964 -0.0757605769511 -0.00673544298949 -0.0292158667235 -0.00564758380537 0.0822493769843 -0.048798455471 0.0041316719627 0.0437611825204 0.00184730117598 -0.0011504571172 0.0553696130249 -0.00649847788196 0.045641824814 9.87751594035 0.194166645322 12.1225900472 3 3.99912514834 3.16062919923 2.29206031042 2.62373011316 2.11293019137 2.0301574166 0.134943221751 -0.207107731796 -0.0196158941543 0.197992575129 -0.167649426256 0.0896877904257 0.191247128656 -0.213516881361 0.0464603896306 0.0746343748927 -0.0145706548954 0.0149211473269 0.0815675350909 -0.017881977292 0.0680046008237 -3.13998388737 3.47390607386 33.1626162985 4 0.795402903069 0.0640725531912 -0.0217323277687 0.750125151564 -0.00949708745074 2.2454607174 0.0214405560095 -0.026823268295 0.0875889504366 0.0429060341005 -0.00383228816565 0.0306581477826 -0.13198391993 0.029495051641 -0.0199631945997 0.0506880153085 0.00115724298776 0.00739563850364 0.0300837378087 -0.017122692516 0.0553530257902 3.79930939184 12.0459069901 30.6651717019 5 0.810397296884 -0.156020486766 -0.203296838994 0.450934628421 -0.278458309313 0.436581034049 -0.0343458073302 -0.0248612661534 -0.0464044973827 -0.049660145963 0.0135940600817 0.0181612034581 0.053332004251 0.0558497456604 0.0152596893035 0.0615842372893 0.00647140818563 -0.000733553566675 0.0471886091086 -0.000419567509396 0.0470025239059 12.402292993 -1.8761312173 23.7778682274 6 5.11693424561 -2.14417547674 0.746996340425 1.00645143428 -0.288567125087 0.168652984492 0.0558078621699 0.029748392378 -0.155935525576 -0.0286672011967 -0.0381301561429 0.0844782954623 0.0304840544526 -0.0250459828098 -0.0245954464425 0.0504051280533 0.000608331813742 0.00305811103218 0.0190399817369 0.0026004458175 0.0389082325036 9.0422230016 -1.15384957078 9.04647443894 7 1.50981354348 0.54530261146 -0.332634543659 3.85368063754 0.98005359025 1.4309491031 0.00513385207904 0.0231982764899 0.0423083218268 -0.0539439167664 -0.0254499879999 0.211593528285 -0.00268146906173 -0.220352115202 0.0392219338733 0.0325548786549 -0.0012804117193 -0.00824669365114 0.0529352426851 -0.00317938928444 0.0347234318907 -3.50101936983 4.52962037333 13.2459655559 8 1.09045801616 -0.0674106628503 -0.0562245753669 0.564955543772 -0.0580293113066 0.222517430909 -0.0504120478046 -0.0213261590593 0.19057133082 0.0269118500789 0.000376437157876 0.00775177178828 -0.153842931319 0.00412300770198 0.0381769068778 0.0623264683552 0.00192892731238 -0.0030100241022 0.0390713807045 0.00150779577427 0.0550346764776 11.6676406743 13.3086251313 11.3951654846 9 3.82204180204 -0.239952399763 2.37051375122 0.915139168073 -0.551343926408 2.46706889313 -0.0413102987965 -0.101468199749 0.0979744010125 0.00297457490725 -0.0416691355795 -0.0500831808423 -0.118640934112 0.036380954367 0.0262912852325 0.0315230607316 0.00667053317289 0.0197726459151 0.033345767314 -0.0150395030518 0.0166253702218 17.9515450864 10.1072407131 10.1518532155 10 4.05585534455 -0.395856924536 0.338722619297 3.97238300947 -0.947461267723 6.68820504048 -0.131050464647 0.268230204625 0.137664452603 -0.236417682596 0.0456336337188 0.101581607971 0.00636614618851 -0.142536169622 0.107455057983 0.0565296481279 -0.0267540865368 0.0209249493668 0.0439094559275 0.0243148280601 0.0659423535404 17.7779882342 14.5030411358 2.92048835652
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 1 1 chain 'A' and (resid 26 through 50 )26 - 50 1 - 25 2 2 chain 'A' and (resid 51 through 86 )51 - 86 26 - 60 3 3 chain 'A' and (resid 87 through 101 )87 - 101 61 - 75 4 4 chain 'A' and (resid 102 through 129 )102 - 129 76 - 103 5 5 chain 'A' and (resid 130 through 179 )130 - 179 104 - 153 6 6 chain 'A' and (resid 180 through 195 )180 - 195 154 - 169 7 7 chain 'A' and (resid 196 through 212 )196 - 212 170 - 186 8 8 chain 'A' and (resid 213 through 251 )213 - 251 187 - 224 9 9 chain 'A' and (resid 252 through 275 )252 - 275 225 - 247 10 10 chain 'A' and (resid 276 through 290 )276 - 290 248 - 262