Software Name Version Classification ADSCQuantumdata collection SOLVEphasing PHENIX(phenix.refine: 1.6.3_473)refinement HKL-2000data reduction HKL-2000data scaling
Refinement Method to determine structure : SAD / Resolution : 1.755→14.997 Å / SU ML : 0.23 / σ(F) : 0 / Phase error : 24.23 / Stereochemistry target values : MLRfactor Num. reflection % reflection Selection details Rfree 0.2165 3606 1.59 % Random Rwork 0.1773 - - - obs 0.178 126076 84.83 % - all - 126076 - -
Solvent computation Shrinkage radii : 0.61 Å / VDW probe radii : 0.9 Å / Solvent model : FLAT BULK SOLVENT MODEL / Bsol : 56.509 Å2 / ksol : 0.398 e/Å3 Displacement parameters Baniso -1 Baniso -2 Baniso -3 1- 5.8147 Å2 -0 Å2 6.2465 Å2 2- - -8.7148 Å2 -0 Å2 3- - - 2.9001 Å2
Refinement step Cycle : LAST / Resolution : 1.755→14.997 ÅProtein Nucleic acid Ligand Solvent Total Num. atoms 9761 0 0 1397 11158
Refine LS restraints Refine-ID Type Dev ideal Number X-RAY DIFFRACTION f_bond_d0.006 9987 X-RAY DIFFRACTION f_angle_d0.918 13556 X-RAY DIFFRACTION f_dihedral_angle_d13.348 3656 X-RAY DIFFRACTION f_chiral_restr0.066 1460 X-RAY DIFFRACTION f_plane_restr0.004 1757
LS refinement shell Show large table (7 x 26) Hide large table Resolution (Å)Rfactor Rfree Num. reflection Rfree Rfactor Rwork Num. reflection Rwork Refine-ID % reflection obs (%)1.7553-1.7784 0.3672 67 0.3318 3548 X-RAY DIFFRACTION 35 1.7784-1.8027 0.3796 85 0.3053 4529 X-RAY DIFFRACTION 45 1.8027-1.8284 0.3585 85 0.2921 5234 X-RAY DIFFRACTION 52 1.8284-1.8557 0.2683 80 0.2717 5705 X-RAY DIFFRACTION 56 1.8557-1.8846 0.3094 99 0.2636 6242 X-RAY DIFFRACTION 62 1.8846-1.9154 0.289 108 0.2554 7039 X-RAY DIFFRACTION 69 1.9154-1.9484 0.3124 120 0.2409 8042 X-RAY DIFFRACTION 79 1.9484-1.9838 0.2474 135 0.2182 8578 X-RAY DIFFRACTION 85 1.9838-2.0218 0.2744 143 0.2075 8941 X-RAY DIFFRACTION 89 2.0218-2.063 0.2362 169 0.1891 9209 X-RAY DIFFRACTION 91 2.063-2.1077 0.2339 133 0.1916 9366 X-RAY DIFFRACTION 92 2.1077-2.1566 0.22 167 0.1833 9328 X-RAY DIFFRACTION 93 2.1566-2.2104 0.2223 146 0.1847 9567 X-RAY DIFFRACTION 94 2.2104-2.27 0.2291 144 0.1834 9494 X-RAY DIFFRACTION 93 2.27-2.3365 0.2232 166 0.1673 9573 X-RAY DIFFRACTION 95 2.3365-2.4116 0.2156 156 0.1748 9680 X-RAY DIFFRACTION 96 2.4116-2.4975 0.2283 169 0.1824 9816 X-RAY DIFFRACTION 97 2.4975-2.597 0.2755 136 0.1837 9858 X-RAY DIFFRACTION 97 2.597-2.7145 0.2156 174 0.1809 9855 X-RAY DIFFRACTION 98 2.7145-2.8567 0.2302 159 0.1761 9886 X-RAY DIFFRACTION 98 2.8567-3.0343 0.2202 159 0.1704 9993 X-RAY DIFFRACTION 98 3.0343-3.2663 0.207 145 0.1697 10030 X-RAY DIFFRACTION 99 3.2663-3.5909 0.2031 173 0.1673 10038 X-RAY DIFFRACTION 99 3.5909-4.1012 0.1856 169 0.1498 9959 X-RAY DIFFRACTION 99 4.1012-5.1325 0.156 162 0.1384 9940 X-RAY DIFFRACTION 98 5.1325-14.9978 0.2005 157 0.1773 9848 X-RAY DIFFRACTION 97
Refinement TLS params. Method : refined / Refine-ID : X-RAY DIFFRACTION
Show large table (25 x 36) 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 0.8282 -0.2704 -1.1673 1.4176 1.3002 2.2771 0.3021 0.2287 0.0844 0.1208 -0.2544 0.1655 -0.1475 -0.3667 -0.0268 0.1994 0.0623 0.0241 0.2356 -0.0382 0.2416 5.9823 105.151 36.4192 2 0.7015 0.8712 0.894 1.2787 1.096 1.0553 0.2734 -0.2047 -0.0214 0.6762 -0.0347 -0.2603 0.3083 -0.0412 -0.2671 0.3919 -0.039 -0.0653 0.2429 -0.0149 0.1747 18.4761 86.5325 47.2307 3 1.3517 -0.7673 -1.4325 2.345 1.9714 2.4343 0.4194 0.4079 0.1023 -0.4121 -0.6267 0.0801 -0.3526 -0.731 0.1798 0.2059 0.1165 0.0166 0.3862 -0.077 0.2018 6.7987 101.7891 28.4761 4 0.463 -0.4118 -0.6823 0.7757 0.6359 1.2096 0.1124 0.0887 -0.0056 -0.16 -0.0815 0.0205 -0.0863 -0.2083 -0.0071 0.1559 0.0079 0.0046 0.1657 -0.0037 0.1249 19.0503 89.7295 17.7919 5 0.0611 -0.2325 0.1269 3.0375 -0.091 1.6063 0.0413 0.0448 -0.0043 0.7326 -0.2361 0.5247 -0.0019 -0.205 0.1372 0.2893 -0.0529 0.0769 0.1758 -0.0637 0.2099 -0.5415 80.1721 44.8965 6 0.4245 -0.1244 -0.3487 2.4484 0.1294 0.7543 0.0957 0.1056 -0.1407 -0.0069 -0.0991 0.4492 0.0036 -0.1456 0.0751 0.2014 -0.0218 0.0106 0.2353 -0.0364 0.2176 -3.8343 80.1033 36.938 7 3.1722 -0.1284 -1.7921 0.7526 -0.8493 2.15 -0.4148 -0.009 0.7983 -0.2977 0.4988 -0.1323 -0.5815 0.0405 -0.0329 1.6358 0.2544 -0.4215 0.7266 -0.1619 0.762 -15.8042 94.1917 27.8066 8 0.7738 -0.06 -0.8789 0.1783 -0.239 2.0215 0.0198 0.1251 0.0304 -0.105 -0.0676 0.0687 -0.3923 -0.1756 0.0521 0.1704 0.0016 -0.022 0.1597 -0.0268 0.134 8.0839 85.2048 22.7713 9 1.1158 0.4726 -0.6487 0.5422 0.1764 1.2449 -0.1694 -0.064 -0.0852 -0.1084 0.0643 0.1225 0.1886 -0.1041 0.1053 0.1935 -0.0222 0.045 0.1704 0.0383 0.2224 -9.5558 57.3703 40.4771 10 0.2916 -0.3943 0.1501 0.5578 -0.105 0.8396 -0.179 -0.2897 0.1761 0.2705 0.1052 -0.0785 0.1563 0.2434 0.049 0.217 0.0733 -0.0082 0.3356 0.0162 0.2313 16.8281 60.7002 47.9636 11 0.8265 0.2036 -0.0412 1.1897 -0.1392 1.772 -0.0943 0.0877 -0.0277 -0.1587 0.0485 0.1538 0.1217 -0.1625 0.0449 0.1577 -0.0029 0.0281 0.1437 0.0134 0.1754 -6.5846 61.2214 34.3082 12 0.0828 0.0902 -0.1889 0.7826 -0.6518 0.8298 0.0254 0.0563 0.0675 -0.0789 0.0111 0.0789 0.0099 0.0482 -0.0301 0.154 -0.0131 0.0053 0.1503 -0.0054 0.1431 5.7626 74.0335 23.8464 13 4.3597 -2.3614 -0.8052 3.9213 -0.2772 5.1083 0.3264 -0.4228 -0.6914 0.4309 -0.6118 0.6177 1.3878 0.8544 0.3919 0.8014 0.129 0.2165 0.2739 0.0874 0.2654 20.1801 38.8081 33.649 14 1.6988 0.0802 0.4701 0.4116 -0.4538 1.848 0.0353 0.02 -0.5276 0.0095 -0.0722 0.1583 0.9503 0.0341 -0.0572 0.4037 0.0226 0.0325 0.1411 0.0174 0.2027 13.858 44.9831 35.7295 15 1.7681 -0.6969 -0.202 0.7017 -0.1802 0.3275 0.0336 0.2366 -0.1679 -0.1806 -0.0916 0.0603 0.2972 -0.0648 0.158 0.881 -0.1496 0.0265 0.3387 -0.1151 0.5529 -3.4872 39.8811 21.4067 16 0.3647 -0.2003 -0.0274 1.053 -0.4357 1.0245 0.0005 0.0152 -0.0458 -0.1114 0.0433 0.2157 0.2077 -0.1318 -0.0446 0.1333 -0.0261 -0.0172 0.1662 0.0038 0.169 6.729 61.4002 23.0208 17 1.4912 1.4748 0.5441 1.5975 0.6654 0.5916 0.1168 -0.1039 -0.1949 0.3401 -0.154 -0.2058 0.1563 0.0953 0.0215 0.1914 0.0158 -0.07 0.1417 0.0358 0.1461 34.8477 42.8254 27.3667 18 1.0309 0.607 0.4228 0.8272 0.038 0.3078 -0.2071 0.2218 -0.0084 -0.0909 0.1966 -0.0743 -0.0648 -0.0291 0.0495 0.2622 -0.0096 0.0049 0.2141 -0.0293 0.2022 24.3667 32.1897 10.515 19 0.6521 -0.814 0.0405 0.8083 0.0353 0.4392 -0.0337 0.0427 -0.0447 -0.0506 0.0137 0.2333 0.061 -0.0513 0.0145 0.1356 0.0045 0.0023 0.1411 0.0066 0.1341 20.1662 48.3467 21.0606 20 0.3047 0.2628 0.3572 3.2825 -1.9266 2.1866 -0.0679 0.3353 0.0299 -0.3438 0.2539 0.8237 0.1514 -0.3103 -0.2465 0.1391 0.0097 -0.0804 0.2924 0.0508 0.2387 2.8211 76.0391 7.5542 21 3.5417 2.3658 0.5396 1.9358 -0.481 2.4174 -0.0864 0.9013 -1.1412 0.3509 -0.0709 -0.9427 -0.3237 0.0549 -0.0624 0.2759 0.1833 0.0504 0.6137 -0.0716 0.6253 56.9603 52.1021 11.2572 22 1.5884 0.3375 1.0653 2.0306 0.2817 1.0417 0.0595 0.2196 -0.1016 0.2519 0.0608 -0.5111 0.1965 0.4575 -0.0991 0.1124 0.0232 -0.034 0.2222 0.0116 0.2288 48.0421 56.5153 22.9257 23 7.4126 0.8593 -0.188 1.4755 -0.6201 1.3496 0.5609 2.2363 0.2542 -0.3965 0.2387 -0.1415 0.589 1.1754 -0.6517 0.4088 0.1641 -0.0426 0.9926 -0.2277 0.3227 45.003 44.0272 0.8147 24 1.6671 -0.0768 0.4459 0.2005 0.1337 0.3739 0.0155 0.0999 0.0112 -0.0276 -0.0363 -0.0128 0.0831 -0.0072 0.0096 0.1539 -0.0019 -0.015 0.1553 0.0112 0.1552 28.3601 55.7995 13.5791 25 0.9771 -0.7203 -0.7206 3.7225 0.5851 1.9011 -0.5122 -0.0343 0.5509 -0.2794 0.4955 -0.8189 -0.103 0.6952 -0.1324 0.2137 -0.0728 0.011 0.4195 0.047 0.3654 60.8642 80.6646 8.9745 26 1.6165 -0.5973 -0.4156 1.8142 0.1285 1.0553 -0.1715 -0.2369 0.0292 0.1937 0.025 -0.0938 0.0502 0.3139 0.1291 0.0897 -0.0023 -0.0573 0.1619 0.0031 0.1034 52.4296 75.2851 18.1114 27 0.2647 -0.7052 -0.6576 5.8802 0.6352 6.6583 -0.1715 -0.131 -0.2178 -0.1809 0.4024 0.3666 -0.0842 1.6146 -0.5563 0.3717 0.0825 0.0363 0.4994 -0.0031 0.2661 56.2528 68.0936 -7.1788 28 0.8677 0.5315 -0.1655 0.3694 0.0726 0.382 0.0221 0.0985 -0.0547 -0.0657 -0.0156 -0.0257 0.0348 0.0529 -0.0049 0.1664 0.0117 -0.0172 0.1701 -0.004 0.153 36.2804 65.6013 9.7274 29 1.8788 -0.4101 -0.6383 0.7496 1.2326 2.4251 0.0834 -0.2085 0.4403 -0.1131 0.0894 -0.2299 -0.2618 0.1689 -0.1671 0.2107 -0.0533 -0.0083 0.1972 -0.0194 0.2589 49.0338 97.5767 16.9765 30 1.0129 -0.6423 -0.8413 1.292 0.449 1.6206 -0.0827 -0.2663 0.1534 0.3083 0.0221 -0.1587 -0.0705 0.0616 0.0704 0.214 -0.0327 -0.0399 0.2258 -0.0608 0.1576 41.1312 91.6742 28.1229 31 1.7052 0.324 -0.5062 1.3183 1.1435 1.386 0.1075 0.2564 -0.0773 -0.5646 -0.0439 0.1089 -0.6375 0.1258 -0.0563 0.3402 -0.0092 0.046 0.1953 0.0067 0.1638 48.9042 94.4647 -0.1284 32 0.3164 0.3731 0.2381 0.5885 0.4642 0.2472 0.0333 0.0003 -0.0295 -0.0406 -0.0222 -0.0457 0.0353 -0.0229 -0.0182 0.162 -0.0033 -0.0299 0.1442 -0.004 0.1389 33.9884 76.0834 10.9699 33 1.1465 -0.0407 0.0061 0.3789 -0.6171 1.5062 0.3451 0.0233 0.0947 0.1053 -0.1841 0.5431 -0.4643 -0.1802 -0.1193 0.2247 -0.0067 0.0528 0.1522 -0.0535 0.3645 23.806 114.17 24.0915 34 0.7882 0.2563 -0.1161 0.7125 0.4746 0.7074 0.056 -0.1493 0.2158 0.1208 -0.1263 -0.0404 0.0379 0.006 0.0771 0.1959 -0.0396 0.0377 0.1604 -0.0772 0.2294 28.4538 101.3933 28.2904 35 9.301 3.5063 -1.2067 2.2481 -1.0221 2.3756 0.2769 0.8949 -0.8921 0.7376 -0.1637 -0.5514 -0.1245 0.0594 -0.2322 0.4757 0.0327 0.0044 0.2601 -0.0492 0.3192 29.3925 112.12 4.9178 36 0.3969 -0.0874 -0.2988 1.1154 0.5588 0.4398 0.0284 0.0315 0.0938 -0.1782 0.0029 0.068 -0.1059 -0.0379 -0.0236 0.1772 0.0106 -0.0222 0.1475 0.0088 0.1431 29.5949 88.1717 12.6536
Refinement TLS group Show large table (4 x 36) Hide large table ID Refine-ID Refine TLS-ID Selection details 1 X-RAY DIFFRACTION 1 (chain A and resid 1:36)2 X-RAY DIFFRACTION 2 (chain A and resid 37:57)3 X-RAY DIFFRACTION 3 (chain A and resid 58:94)4 X-RAY DIFFRACTION 4 (chain A and resid 95:139)5 X-RAY DIFFRACTION 5 (chain B and resid 8:57)6 X-RAY DIFFRACTION 6 (chain B and resid 58:86)7 X-RAY DIFFRACTION 7 (chain B and resid 87:91)8 X-RAY DIFFRACTION 8 (chain B and resid 92:139)9 X-RAY DIFFRACTION 9 (chain C and resid 7:36)10 X-RAY DIFFRACTION 10 (chain C and resid 37:57)11 X-RAY DIFFRACTION 11 (chain C and resid 58:96)12 X-RAY DIFFRACTION 12 (chain C and resid 97:139)13 X-RAY DIFFRACTION 13 (chain D and resid 5:13)14 X-RAY DIFFRACTION 14 (chain D and resid 14:80)15 X-RAY DIFFRACTION 15 (chain D and resid 81:91)16 X-RAY DIFFRACTION 16 (chain D and resid 92:139)17 X-RAY DIFFRACTION 17 (chain E and resid 8:80)18 X-RAY DIFFRACTION 18 (chain E and