Software Name Version Classification PHENIX(PHENIX.REFINE)refinement XDSdata reduction XSCALEdata scaling SHARPphasing
Refinement Method to determine structure : MADStarting model : NONE
Resolution : 1.45→44.03 Å / SU ML : 0.14 / σ(F) : 1.91 / Phase error : 14.55 / Stereochemistry target values : MLRfactor Num. reflection % reflection Rfree 0.1698 3492 5 % Rwork 0.1515 - - obs 0.1524 69339 95.77 %
Solvent computation Shrinkage radii : 0.65 Å / VDW probe radii : 0.8 Å / Solvent model : FLAT BULK SOLVENT MODEL / Bsol : 51.475 Å2 / ksol : 0.454 e/Å3 Displacement parameters Biso mean : 19.21 Å2 Baniso -1 Baniso -2 Baniso -3 1- -0.03 Å2 0 Å2 0 Å2 2- - 1.3471 Å2 0 Å2 3- - - -1.3171 Å2
Refinement step Cycle : LAST / Resolution : 1.45→44.03 ÅProtein Nucleic acid Ligand Solvent Total Num. atoms 1603 0 0 258 1861
Refine LS restraints Refine-ID Type Dev ideal Number X-RAY DIFFRACTION f_bond_d0.012 1774 X-RAY DIFFRACTION f_angle_d1.339 2422 X-RAY DIFFRACTION f_dihedral_angle_d11.908 685 X-RAY DIFFRACTION f_chiral_restr0.078 268 X-RAY DIFFRACTION f_plane_restr0.008 307
LS refinement shell Resolution (Å)Rfactor Rfree Num. reflection Rfree Rfactor Rwork Num. reflection Rwork Refine-ID % reflection obs (%)1.4501-1.5019 0.2218 278 0.214 5200 X-RAY DIFFRACTION 75 1.5019-1.562 0.2071 351 0.1885 6047 X-RAY DIFFRACTION 89 1.562-1.6331 0.1847 348 0.169 6822 X-RAY DIFFRACTION 99 1.6331-1.7192 0.1615 365 0.1434 6827 X-RAY DIFFRACTION 100 1.7192-1.827 0.1575 375 0.1398 6859 X-RAY DIFFRACTION 100 1.827-1.968 0.1638 351 0.1362 6860 X-RAY DIFFRACTION 100 1.968-2.1661 0.1632 338 0.1396 6826 X-RAY DIFFRACTION 99 2.1661-2.4795 0.1491 375 0.1383 6808 X-RAY DIFFRACTION 99 2.4795-3.1238 0.1745 365 0.1519 6812 X-RAY DIFFRACTION 99 3.1238-44.0503 0.1719 346 0.1566 6786 X-RAY DIFFRACTION 98
Refinement TLS params. Method : refined / Refine-ID : X-RAY DIFFRACTION
Show large table (25 x 20) Hide large table 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 0.0255 0.0133 0.0118 0.0147 0.0123 0.0033 0.1374 -0.2301 0.3318 0.0901 -0.0412 -0.1607 -0.1391 0.2869 0.0007 0.1314 -0.1088 -0.012 0.3557 -0.1085 0.1797 43.8837 63.2234 30.2068 2 0.1705 0.0712 -0.2055 0.1518 0.144 0.4562 0.0526 -0.0722 -0.0304 0.022 0.1699 -0.0239 0.0605 0.4396 0.0664 0.0384 0.0292 -0.0261 0.1733 -0.0132 0.0821 42.8943 53.9287 19.592 3 0.0739 -0.0016 -0.0402 0.0048 0.0012 0.0222 0.0611 0.0776 0.0529 0.0262 0.0788 -0.1511 -0.0767 0.1182 0.0002 0.1647 0.0347 -0.0502 0.5999 -0.0855 0.1444 46.7087 56.8568 33.805 4 0.006 -0.0112 0.0032 0.0127 -0.0045 0.0006 -0.139 -0.0033 -0.0148 0.2727 -0.1135 0.0159 -0.046 0.3903 0 0.2014 -0.0193 -0.0491 0.2989 0.0132 0.1556 37.229 56.4236 42.3701 5 0.049 -0.0223 -0.0418 0.1036 -0.1419 0.1551 -0.0364 -0.0553 -0.0064 0.1821 -0.0465 0.0203 0.1466 0.098 -0.0393 0.1498 -0.0395 0.0055 0.1038 0.0015 0.0626 29.0025 54.2662 34.4738 6 0.0631 0.0012 -0.0367 0.0329 -0.0497 0.1165 0.0046 -0.0709 0.0424 0.0264 -0.0737 -0.0197 -0.0396 -0.1194 0 0.0922 -0.0186 -0.0017 0.0654 -0.0198 0.0689 26.2605 57.9505 22.9987 7 -0.0026 -0.015 0.0056 0.0131 -0.0033 0.0248 -0.0071 -0.3276 0.0092 0.262 0.1633 -0.0501 -0.3046 -0.0267 -0.0001 0.1324 0.022 0.0126 0.1808 -0.0203 0.0912 22.4723 61.4816 29.0482 8 0.032 -0.0026 0.0124 -0.0034 -0.0071 0.0034 -0.3717 -0.0178 0.1282 0.2821 -0.2845 -0.2355 -0.2715 -0.1096 -0.0002 0.4352 0.1091 -0.0938 0.2104 -0.1092 0.2243 26.1932 65.8872 35.1436 9 0.2703 -0.3149 0.2234 0.0666 -0.1428 0.4958 -0.0288 -0.0241 0.012 0.0665 0.0056 -0.068 -0.0873 0.2901 -0 0.08 -0.0245 -0.0136 0.077 -0.0012 0.0484 35.0488 57.0412 22.2888 10 0.0607 -0.009 0.0473 0.0226 0.0538 0.1401 0.0533 0.0203 -0.074 0.0348 -0.0821 -0.078 0.0145 -0.0802 -0 0.0623 -0.0076 -0.0039 0.0502 -0.0142 0.0879 28.5055 51.0341 12.2185 11 0.0148 0.0225 -0.0148 0.0627 -0.0013 0.0162 -0.0161 0.0632 0.3028 -0.1381 -0.1171 -0.2197 -0.0502 0.2327 -0.0004 0.1158 -0.0294 -0.0038 0.0695 0.0159 0.2323 28.276 69.3854 10.6591 12 0.0099 -0.0123 -0.006 0.0139 -0.0051 0.0091 -0.3394 -0.2711 0.0483 0.2314 0.116 -0.0411 -0.0656 -0.1008 0.0001 0.269 -0.1147 -0.1122 0.2739 0.0575 0.6877 22.1102 76.2556 15.936 13 0.0154 0.0121 0.0284 0.0465 0.0238 0.0598 -0.2099 -0.0952 0.2167 0.172 0.0927 -0.1223 -0.1514 -0.2325 -0.0034 0.1318 0.051 -0.0275 0.1237 -0.0507 0.107 18.8294 66.0784 21.4775 14 0.0284 -0.0269 -0.0326 0.0643 0.0284 0.0059 -0.3136 -0.3666 -0.0212 0.3489 0.311 0.1104 -0.0751 -0.4219 -0.0083 0.1395 0.0916 -0.0062 0.1096 -0.0523 0.1057 13.9994 70.7812 15.0108 15 0.3994 -0.2209 -0.1939 0.1812 -0.05 0.2294 -0.0218 -0.0412 0.0771 0.0009 0.0066 -0.0043 -0.018 -0.1467 -0 0.0549 0.0137 -0.0058 0.0576 -0.026 0.0801 19.313 62.0975 11.6854 16 0.0893 0.0245 0.0617 0.031 0.0283 0.0638 0.056 0.3565 -0.3501 0.3243 -0.0911 -0.0216 0.0392 -0.0961 0.0171 0.0624 -0.0075 0.012 0.094 -0.0339 0.0855 19.6873 50.747 2.3689 17 0.3374 -0.196 -0.1738 0.0967 -0.2053 0.2934 0.0182 0.1258 0.0648 0.0203 -0.0013 -0.0442 -0.0454 0.0457 -0 0.0449 -0.0043 -0.002 0.0508 -0.0088 0.0674 28.4115 58.6702 2.8098 18 0.0225 0.0115 -0.0029 0.0091 0.0117 0.0159 0.1158 0.2469 0.3547 -0.5971 0.0322 -0.2963 -0.193 -0.2804 0.0014 0.1542 0.0355 0.0866 0.0719 0.0237 0.2176 19.3743 72.0017 6.1498 19 0.0369 -0.0029 -0.1447 0.1338 -0.1077 0.7219 0.1279 0.0604 0.1478 -0.0513 0.2765 -0.3908 -0.4719 -0.442 0.0318 0.191 0.0952 0.0646 0.1185 0.0283 0.2424 13.7045 76.403 9.9182 20 0.0125 -0.0597 0.0489 0.0954 -0.0983 0.0288 -0.0427 0.2549 -0.0032 -0.2279 0.0237 0.1078 -0.056 -0.1991 -0 0.1421 -0.0072 0.0098 0.1641 0.0286 0.1105 14.6093 67.6377 -3.4533
Refinement TLS group Show large table (4 x 20) Hide large table ID Refine-ID Refine TLS-ID Selection details 1 X-RAY DIFFRACTION 1 (CHAIN A AND RESID 190:193)2 X-RAY DIFFRACTION 2 (CHAIN A AND RESID 194:208)3 X-RAY DIFFRACTION 3 (CHAIN A AND RESID 209:212)4 X-RAY DIFFRACTION 4 (CHAIN A AND RESID 213:216)5 X-RAY DIFFRACTION 5 (CHAIN A AND RESID 217:230)6 X-RAY DIFFRACTION 6 (CHAIN A AND RESID 231:238)7 X-RAY DIFFRACTION 7 (CHAIN A AND RESID 239:245)8 X-RAY DIFFRACTION 8 (CHAIN A AND RESID 246:250)9 X-RAY DIFFRACTION 9 (CHAIN A AND RESID 251:280)10 X-RAY DIFFRACTION 10 (CHAIN A AND RESID 281:290)11 X-RAY DIFFRACTION 11 (CHAIN A AND RESID 291:294)12 X-RAY DIFFRACTION 12 (CHAIN A AND RESID 295:304)13 X-RAY DIFFRACTION 13 (CHAIN A AND RESID 305:308)14 X-RAY DIFFRACTION 14 (CHAIN A AND RESID 309:316)15 X-RAY DIFFRACTION 15 (CHAIN A AND RESID 317:335)16 X-RAY DIFFRACTION 16 (CHAIN A AND RESID 336:339)17 X-RAY DIFFRACTION 17 (CHAIN A AND RESID 340:363)18 X-RAY DIFFRACTION 18 (CHAIN A AND