Software Name Version Classification ADSCQuantumdata collection PHASERphasing PHENIX(phenix.refine: 1.7.3_928)refinement HKL-2000data reduction HKL-2000data scaling
Refinement Method to determine structure : MOLECULAR REPLACEMENT / Resolution : 2.3→39.503 Å / SU ML : 0.35 / σ(F) : 1.35 / Phase error : 28.95 / Stereochemistry target values : MLRfactor Num. reflection % reflection Rfree 0.2521 1409 5.08 % Rwork 0.2055 - - obs 0.2079 27710 85.21 % all - 27711 -
Solvent computation Shrinkage radii : 0.6 Å / VDW probe radii : 0.9 Å / Solvent model : FLAT BULK SOLVENT MODEL / Bsol : 62.855 Å2 / ksol : 0.361 e/Å3 Displacement parameters Baniso -1 Baniso -2 Baniso -3 1- -3.0212 Å2 -0 Å2 0.1008 Å2 2- - -6.2184 Å2 0 Å2 3- - - -4.3667 Å2
Refinement step Cycle : LAST / Resolution : 2.3→39.503 ÅProtein Nucleic acid Ligand Solvent Total Num. atoms 2527 650 2 363 3542
Refine LS restraints Refine-ID Type Dev ideal Number X-RAY DIFFRACTION f_bond_d0.003 3465 X-RAY DIFFRACTION f_angle_d0.77 4848 X-RAY DIFFRACTION f_dihedral_angle_d20.272 1340 X-RAY DIFFRACTION f_chiral_restr0.048 528 X-RAY DIFFRACTION f_plane_restr0.003 506
LS refinement shell Resolution (Å)Rfactor Rfree Num. reflection Rfree Rfactor Rwork Num. reflection Rwork Refine-ID % reflection obs (%)2.3-2.3822 0.448 58 0.3515 1046 X-RAY DIFFRACTION 34 2.3822-2.4776 0.3662 98 0.3078 1966 X-RAY DIFFRACTION 64 2.4776-2.5903 0.3179 129 0.3019 2449 X-RAY DIFFRACTION 79 2.5903-2.7269 0.3257 140 0.2931 2931 X-RAY DIFFRACTION 95 2.7269-2.8977 0.3396 157 0.27 2973 X-RAY DIFFRACTION 97 2.8977-3.1213 0.3086 165 0.2386 2986 X-RAY DIFFRACTION 97 3.1213-3.4353 0.2434 151 0.2 2968 X-RAY DIFFRACTION 96 3.4353-3.932 0.2183 155 0.169 3001 X-RAY DIFFRACTION 97 3.932-4.9523 0.1941 159 0.1408 3013 X-RAY DIFFRACTION 97 4.9523-39.509 0.2018 197 0.1715 2968 X-RAY DIFFRACTION 96
Refinement TLS params. Method : refined / Refine-ID : X-RAY DIFFRACTION
Show large table (25 x 37) 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 7.9517 -3.4811 0.6493 3.8608 0.8281 6.4591 -0.1496 0.2791 0.1507 0.0881 0.059 -0.252 -0.0837 0.5348 0.0715 0.2626 0.0257 0.013 0.3736 0.0455 1.2329 34.1323 -30.602 1.2254 2 1.3122 -0.8363 -0.2813 2.6797 0.0157 0.8515 -0.1925 -0.168 -0.6509 0.3655 -0.013 -0.3277 0.1541 0.1043 0.0617 0.0931 0.2734 -0.1025 -0.0966 0.163 0.99 21.1608 -33.2615 5.6478 3 0.3773 -1.4965 0.0778 7.7135 -0.3621 0.022 -0.0785 -0.2731 -0.2316 0.4112 -0.0567 0.145 0.1638 -0.0937 0.0588 0.2465 0.0564 0.1238 0.3885 -0.0806 -0.2902 4.6664 -14.1883 9.987 4 2.1408 -0.055 0.0514 1.7031 0.1829 0.4246 -0.0218 0.2029 1.0775 -0.2385 -0.0328 -1.152 -0.0671 0.0513 0.0199 0.1829 -0.1115 0.0625 0.0812 0.0511 0.7805 20.1608 0.6212 -2.8329 5 7.4182 -5.3031 -2.3297 3.9126 1.1355 3.0684 -0.0081 0.0205 0.5381 0.1271 -0.4968 2.1568 -0.6223 -0.9714 0.5175 0.5762 -0.0455 -0.0036 0.4805 -0.3378 1.3982 1.8777 14.7816 7.8735 6 0.6381 0.2799 -1.8041 0.1226 -0.7913 5.0995 0.1513 -0.4081 0.1721 0.519 0.0084 0.2257 -0.2167 0.2182 -0.1537 0.266 -0.0988 0.0996 0.4165 -0.0041 0.1742 10.0929 -15.3864 -4.9082 7 6.2631 -5.7027 -3.2328 2.0003 3.7237 2.0001 0.0761 -0.6682 0.5083 0.3759 -0.15 0.1869 -0.0667 0.0626 0.0552 0.3985 -0.1319 -0.072 0.4523 -0.0825 0.5049 6.6676 -18.5562 -5.3229 8 2.0927 2.2579 -0.8808 3.1425 -3.2409 7.7967 -0.0628 -0.0889 -0.3667 0.1545 0.0529 0.3352 0.0251 -0.0835 0.0127 0.248 -0.1243 -0.0194 0.3491 -0.0026 0.7871 3.0258 -21.6128 -3.1096 9 7.3614 7.8007 6.2793 8.323 6.8117 5.7963 0.2978 -0.5286 -0.1978 0.4016 -0.6044 0.3659 0.3166 -0.5458 0.3038 0.2625 -0.1275 -0.1547 0.4728 0.2305 0.6319 5.929 -23.9939 0.3046 10 6.5304 0.6454 -0.0182 1.1827 -2.5633 5.8635 -0.2233 -0.0865 -1.1029 -0.024 0.2569 0.574 0.9781 -0.6012 -0.0207 0.3105 -0.1412 0.0579 0.2536 0.1 0.2401 10.527 -23.9998 1.5125 11 2.0001 5.6656 -5.8215 2 -5.702 2.0002 -0.0718 -0.0661 -0.5692 -0.2605 -0.1441 0.1907 0.2244 -0.1296 0.211 0.1762 0.001 -0.0951 0.1754 -0.0395 0.5203 15.2107 -21.9901 0.4397 12 7.4459 -6.5099 -2.1633 6.8218 3.3215 2.438 -0.1599 0.7602 -0.5709 -0.4632 -0.1597 -0.1542 0.5516 -0.4205 0.3194 0.2604 -0.0824 0.0013 0.1506 -0.023 0.1889 18.5612 -18.0349 -0.4193 13 0.381 -0.7983 0.5798 9.3682 -8.5119 7.8028 -0.0335 -0.1736 0.1456 0.573 -0.0419 0.0115 -0.5348 -0.3207 0.0618 0.233 -0.0338 -0.0701 0.3376 -0.0071 0.0861 20.9553 -14.1527 0.5336 14 9.5046 -7.3462 4.7169 9.0536 -5.7341 9.7571 -0.0936 -0.1983 0.1754 0.0585 0.1497 -0.0884 0.0089 0.0236 -0.0478 0.2793 -0.0334 -0.2387 0.1644 0.0497 0.5236 21.9834 -10.5256 4.161 15 1.1639 0.8073 -0.0954 2.1541 1.1415 0.9222 0.1998 -0.0371 -0.312 -0.0842 0.1202 0.4905 0.2956 -0.209 -0.3109 0.2333 0.0197 -0.1352 0.2074 -0.0911 0.4948 22.4971 -9.742 9.7604 16 3.4145 2.5621 -1.2287 3.5309 2.9536 9.7801 -0.1053 -0.7799 0.1828 0.4489 0.073 -0.0616 0.2907 -0.2757 0.0298 0.4108 0.0233 -0.3264 0.5173 -0.1092 0.4953 24.0957 -10.0734 14.3328 17 2.9155 -0.1142 2.6397 4.3303 -2.3574 5.2857 -0.0238 0.134 -0.1915 -0.0515 0.0427 0.033 0.1383 -0.1861 -0.0133 0.4951 -0.0384 -0.3789 0.6558 -0.0696 0.4301 26.5365 -12.2369 18.313 18 1.8297 -1.1737 2.8625 4.7182 -1.729 4.481 -0.1189 -0.3068 0.0504 0.61 0.3722 0.0181 0.023 -0.5509 -0.2522 0.6192 0.0909 -0.298 0.8512 0.1031 0.485 29.3841 -16.1125 20.9486 19 9.4934 4.8098 -1.699 2.0001 -2.5332 4.8435 0.3798 -0.5689 -0.9194 0.1274 -0.0839 -0.2649 0.984 0.4093 -0.3007 0.6533 0.1637 -0.434 0.9772 0.1297 0.8539 32.8534 -19.3382 21.5774 20 3.1776 0.6075 0.2477 3.6414 2.6681 6.791 0.4321 -0.483 -1.863 0.2518 0.0854 0.8252 1.2388 -0.3057 -0.5275 0.5964 0.1652 -0.3407 0.8976 0.1431 1.12 37.4919 -20.9972 20.5636 21 2 -2.5141 2.4705 1.9999 2.1191 6.122 0.3629 0.4443 -1.0084 0.0443 0.0094 -0.3177 0.6735 0.0594 -0.3953 0.4989 0.0563 -0.4834 1.0812 0.0103 0.8923 42.6312 -20.4658 19.5223 22 2.0001 -8.1882 -4.8464 7.626 2.6106 8.4695 0.3376 0.2931 -0.5881 0.0222 -0.2354 -0.7917 0.3748 0.8774 -0.106 0.5522 0.1106 -0.4711 1.1582 0.0166 1.212 46.8785 -18.6477 19.3608 23 2.0001 -4.6448 -6.0481 1.9999 -4.3808 2 0.2493 2.1234 -1.0722 -1.034 0.1703 0.2334 0.6324 0.7546 -0.4223 0.7736 0.0323 -0.5592 1.5153 -0.0594 1.1941 52.2713 -15.2338 22.0514 24 7.8848 -5.3144 -6.2002 3.6816 4.7921 8.6412 -0.8771 -1.0682 1.9143 0.6446 0.2125 0.4464 -1.5782 -1.4891 0.6692 0.9333 0.3017 -0.5963 1.3308 -0.0354 1.2004 47.1514 -12.927 30.9795 25 6.0606 5.2544 3.3219 9.5788 6.2286 8.9353 -0.7488 -1.5223 1.9285 0.7927 0.1229 -0.266 -1.1337 0.2394 0.6333 0.8975 0.149 -0.6338 1.4582 -0.2237 1.3706 43.0633 -10.9833 27.4338 26 2 9.206 -6.3995 2 -6.4776 3.8205 -0.7649 -2.4382 2.6263 1.5151 -0.7078 -0.7335 -2.3742 1.9708 1.4808 1.0106 -0.0321 -0.6431 1.4179 -0.0673 1.1051 41.1074 -9.0255 23.1125 27 2.0002 6.6977 -7.6618 2 -7.7595 2 -0.3863 -1.3224 2.186 0.8256 -0.7112 -0.2139 -1.8648 0.8754 1.0976 0.6823 -0.0066 -0.4809 0.9136 -0.0517 0.9286 40.2417 -9.9 17.9371 28 7.0486 -8.1258 4.1778 1.9999 -0.2519 2 -0.5914 0.7919 2.4666 0.1181 -0.0563 -1.3412 -1.0904 1.8577 0.6578 0.4594 0.0031 -0.3861 0.763 0.0997 0.9687 39.2431 -12.6432 14.1019 29 2 1.9998 2.12 2 3.5448 2 0.2008 0.7752 0.2004 0.285 0.1779 -1.7892 0.196 2.1185 -0.3852 0.4082 -0.024 -0.3996 0.9184 0.0556 0.9085 36.7832 -16.1106 11.7111 30 5.4365 2.4986 3.8409 4.6188 -0.9228 4.7952 0.2385 0.388 -0.6383 0.1001 -0.0329 -0.8455 0.4238 0.5954 -0.2147 0.2529 0.0096 -0.321 0.5689 -0.0391 0.8821 32.7027 -19 11.0675 31 8.0955 -3.0342 6.0286 2 -2.325 5.4783 0.3973 0.6922 -0.2342 -0.2578 -0.4162 -0.2002 0.0647 0.2195 0.02 0.3067 0.0007 -0.1793 0.4553 0.1852 0.6199 28.3041 -20.812 12.989 32 4.7697 -4.7417 -0.3687 4.7442 -0.0982 7.203 0.0667 -1.4176 -0.9105 0.6947 0.237 -0.6821 0.6307 0.7734 -0.3018 0.275 0.0417 -0.2341 0.5609 -0.0021 0.5494 24.2975 -20.3889 15.0659 33 9.5935 0.3291 -0.2727 1.445 2.9722 9.1163 0.0764 -0.4653 -0.3327 0.2448 0.131 0.0356 0.5102 -0.179 -0.2042 0.306 -0.0165 -0.1667 0.4687 0.0997 0.2804 20.1574 -17.4128 13.9142 34 3.4608 -1.9571 -5.1039 1.1063 2.8862 7.5275 0.0956 -0.5147 -0.1784 0.4766 -0.206 0.0331 0.8564 0.0958 0.1217 0.3321 0.1113 -0.0593 0.3663 -0.0483 0.0347 16.5575 -14.5951 11.8968 35 7.1717 0.34 2.2893 2.0001 -1.8655 8.9896 0.017 0.0202 0.4749 -0.5692 -0.1997 -0.0094 -0.9418 -0.142 0.185 0.3087 0.0106 -0.1581 0.1728 0.0188 0.28 14.1621 -11.8698 8.4589 36 1.0082 4.4353 -0.4221 2 -1.8553 0.1765 0.1608 0.0846 -0.0307 0.0182 -0.0716 -0.0353 0.1182 0.0544 -0.0694 0.2469 0.0032 -0.0676 0.2908 0.016 0.1629 12.7955 -11.0168 3.4545 37 5.7156 -3.8549 -5.021 2.7849 4.3964 9.9181 -0.055 -0.1519 0.0438 -0.0135 0.0054 -0.1033 0.0938 0.3878 0.0451 0.1663 -0.0664 0.0646 0.2066 -0.0785 0.0859 11.3234 -13.3048 -1.1263
Refinement TLS group Show large table (4 x 37) Hide large table ID Refine-ID Refine TLS-ID Selection details 1 X-RAY DIFFRACTION 1 chain A and resid 103:1222 X-RAY DIFFRACTION 2 chain A and resid 124:1953 X-RAY DIFFRACTION 3 chain A and resid 197:2194 X-RAY DIFFRACTION 4 chain A and resid 220:4095 X-RAY DIFFRACTION 5 chain A and resid 410:4216 X-RAY DIFFRACTION 6 chain C and resid 15:157 X-RAY DIFFRACTION 7 chain C and resid 16:168 X-RAY DIFFRACTION 8 chain C and resid 17:179 X-RAY DIFFRACTION 9 chain C and resid 18:1810 X-RAY DIFFRACTION 10 chain C and resid 19:1911 X-RAY DIFFRACTION 11 chain C and resid 20:2012 X-RAY DIFFRACTION 12 chain C and resid 21:2113 X-RAY DIFFRACTION 13 chain C and resid 22:2214 X-RAY DIFFRACTION 14 chain C and resid 23:2315 X-RAY DIFFRACTION 15 chain C and resid 24:2416 X-RAY DIFFRACTION 16 chain C and resid 25:2517 X-RAY DIFFRACTION 17 chain C and resid 26:2618 X-RAY DIFFRACTION 18 chain C and