Software Name Version Classification NB SCALEPACKdata scalingShow PHASER2.1.4phasingShow PHENIX1.7.3_928refinementShow PDB_EXTRACT3.11 data extractionShow Blu-Icedata collection DENZOdata reduction
Refinement Method to determine structure : MOLECULAR REPLACEMENT / Resolution : 2.6→19.933 Å / Occupancy max : 1 / Occupancy min : 1 / SU ML : 0.31 / σ(F) : 0 / Phase error : 24.2 / Stereochemistry target values : MLRfactor Num. reflection % reflection Selection details Rfree 0.2462 929 5.15 % random Rwork 0.1833 - - - all 0.1866 18030 - - obs 0.1866 18030 89.03 % -
Solvent computation Shrinkage radii : 0.73 Å / VDW probe radii : 1 Å / Solvent model : FLAT BULK SOLVENT MODEL / Bsol : 17.525 Å2 / ksol : 0.345 e/Å3 Displacement parameters Biso max : 109.47 Å2 / Biso mean : 37.5968 Å2 / Biso min : 2.04 Å2 Baniso -1 Baniso -2 Baniso -3 1- -4.6444 Å2 0 Å2 -3.3332 Å2 2- - -0.7115 Å2 0 Å2 3- - - -2.3168 Å2
Refinement step Cycle : LAST / Resolution : 2.6→19.933 ÅProtein Nucleic acid Ligand Solvent Total Num. atoms 5084 0 4 19 5107
Refine LS restraints Refine-ID Type Dev ideal Number X-RAY DIFFRACTION f_bond_d0.009 5202 X-RAY DIFFRACTION f_angle_d1.162 7040 X-RAY DIFFRACTION f_chiral_restr0.076 758 X-RAY DIFFRACTION f_plane_restr0.005 930 X-RAY DIFFRACTION f_dihedral_angle_d15.539 1928
Refine LS restraints NCS Ens-ID Dom-ID Auth asym-ID Number Refine-ID Type Rms dev position (Å)1 1 A2333 X-RAY DIFFRACTION POSITIONAL0.022 1 2 B2333 X-RAY DIFFRACTION POSITIONAL0.022
LS refinement shell Refine-ID : X-RAY DIFFRACTION / Total num. of bins used : 7
Resolution (Å)Rfactor Rfree Num. reflection Rfree Rfactor Rwork Num. reflection Rwork Num. reflection all % reflection obs (%)2.6-2.7368 0.2954 83 0.236 1520 1603 56 2.7368-2.9077 0.3694 106 0.2396 2089 2195 76 2.9077-3.1315 0.2918 141 0.2099 2543 2684 93 3.1315-3.4451 0.2734 146 0.1934 2747 2893 99 3.4451-3.9403 0.2105 143 0.159 2732 2875 100 3.9403-4.9518 0.1903 164 0.1459 2705 2869 99 4.9518-19.9334 0.2481 146 0.1905 2765 2911 99
Refinement TLS params. Method : refined / Refine-ID : X-RAY DIFFRACTION
Show large table (25 x 40) 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 0.086 0.0112 0.0993 0.0738 -0.0058 0.12 0.0233 0.1361 0.0361 -0.0424 -0.0192 0.0191 -0.0243 -0.0836 0.0043 0.0529 0.2091 -0.0844 0.4926 0.0472 0.064 2.7096 -23.9008 7.2787 2 0.1279 0.0823 -0.0585 0.1919 0.0863 0.1431 0.0694 0.0201 0.1158 -0.0396 0.0198 0.1252 -0.1834 -0.1231 0.0763 0.0365 0.2635 -0.042 -0.2189 0.0171 0.0733 24.5248 -23.0927 19.613 3 0.043 -0.0688 -0.0564 0.1094 0.0902 0.074 -0.0045 -0.0274 0.0173 0.0384 0.0006 0.0226 -0.0336 -0.036 0.0055 0.14 0.0432 0.085 0.1249 -0.1241 0.1859 17.994 -20.2147 29.5596 4 0.0225 -0.0063 -0.0081 0.025 0.003 0.0028 0.0174 -0.0277 0.0859 0.0076 0.0051 -0.008 -0.0598 -0.025 0.0079 0.3917 0.2757 0.065 0.1892 -0.1462 0.4357 11.6445 -11.3154 19.3752 5 0.8167 0.2124 -0.0937 0.3203 0.4782 0.9621 -0.0338 0.1575 0.1745 -0.0164 -0.0704 0.0294 -0.1853 -0.2677 -0.1758 0.0037 0.114 -0.1018 0.1468 0.0615 0.1067 15.5582 -24.2196 14.6923 6 0.0301 0.0106 0.0281 0.0271 -0.0198 0.0646 -0.0077 -0.0382 0.0074 0.0279 0.0117 0.0111 -0.0238 -0.0222 -0.0726 0.2029 0.0904 0.1502 0.3286 -0.0429 0.1418 6.7052 -22.1122 22.398 7 0.2676 0.0307 0.2626 0.0912 0.1628 0.5812 -0.0762 -0.0525 0.0971 -0.0661 -0.1022 0.045 -0.1012 -0.1594 -0.5455 0.1222 0.169 0.0699 0.136 -0.1075 0.0586 22.3709 -29.7783 12.1043 8 0.0606 -0.0165 0.0167 0.0042 -0.0049 0.0045 -0.0641 0.0939 0.0233 -0.0022 -0.0339 -0.0289 -0.0113 0.0197 -0.0307 0.0697 0.0926 0.0107 0.4207 -0.0373 0.3149 31.6037 -45.8003 10.6873 9 0.0125 -0.0289 -0.0061 0.0612 0.0118 0.0267 -0.0092 0.0293 -0.05 -0.0203 0.0029 -0.0212 0.0429 -0.0328 0.0925 0.0557 -0.0392 0.2167 0.0161 -0.1364 -0.0726 18.7432 -42.4731 7.8355 10 0.2331 -0.0328 0.2524 0.2087 0.0607 0.3196 -0.0026 -0.1527 -0.022 0.0734 -0.0169 0.045 0.0272 -0.1534 0.1141 -0.1615 -0.0119 0.1186 0.062 0.0498 -0.1286 15.4808 -32.723 10.9733 11 0.0152 0.01 0.026 0.0056 0.0158 0.0441 -0.0185 0.0144 -0.0108 -0.0312 -0.0047 -0.0447 0.0121 0.0466 -0.0513 0.0314 -0.0072 0.0516 0.1651 0.0943 0.0453 35.1461 -32.0428 -0.0624 12 0.153 -0.0712 -0.2887 0.3551 0.2679 0.939 0.0078 0.0842 -0.0142 -0.0527 -0.0833 0.0774 0.0619 -0.2486 -0.2044 0.1105 0.0637 0.0018 0.0806 -0.1024 -0.084 20.1709 -36.873 0.8944 13 1.0051 0.1052 0.5665 0.2688 0.5192 1.1266 -0.0918 0.3545 0.2297 -0.1027 -0.0074 -0.0332 -0.3519 0.0631 -0.3528 0.0557 0.0349 -0.1398 0.1465 0.344 -0.4186 25.2959 -24.4721 -4.5647 14 0.2455 0.0525 -0.1307 0.2312 0.1606 0.2445 0.0243 -0.0105 0.0478 0.1567 0.0207 -0.0613 -0.062 0.0605 0.6667 0.2731 0.1038 -0.1889 0.3103 0.1801 0.0505 25.6862 -17.0409 -0.591 15 0.0351 -0.0233 -0.0178 0.0158 0.0119 0.0091 -0.0266 0.0089 0.0306 -0.0166 0.0074 -0.0314 -0.0151 0.023 0.0083 0.741 0.025 0.0237 0.2698 0.2441 0.5571 28.8938 -6.7627 -0.9593 16 0.0112 0.0082 0.0031 0.0177 0.0344 0.0953 0.0114 0.0761 0.0478 -0.0633 0.0165 0.0378 -0.0798 -0.0166 0.1984 0.4525 0.1363 -0.2818 0.4043 0.2796 0.2716 18.3529 -12.0298 -9.042 17 0.3633 -0.4683 -0.1336 0.7961 -0.061 0.3248 -0.0468 0.0029 0.2048 -0.0697 0.0237 -0.2156 -0.3003 0.0312 0.1851 0.3474 0.0976 -0.0866 -0.0574 -0.0216 0.1165 28.3191 -14.6789 18.1206 18 0.0425 -0.0705 0.002 0.1109 -0.0086 0.0315 0.0236 0.0162 0.0982 -0.0039 0.0419 0.0949 -0.084 -0.0185 0.1159 0.6408 0.1547 -0.0096 0.0429 0.0387 0.5496 22.4775 -5.3908 9.3845 19 0.002 -0.0024 -0.001 0.0046 -0.0023 0.0059 0.0049 -0.0149 0.0093 -0.0392 -0.017 0.0188 -0.0168 -0.0754 -0.0001 0.824 0.1781 0.0467 0.5218 0.2902 0.6302 13.4787 -1.2278 -5.4286 20 0.8958 -0.1563 0.5852 0.1462 -0.1268 0.5144 -0.1013 0.124 0.2585 -0.0062 -0.0495 -0.0679 -0.1315 -0.0254 -0.157 0.1677 0.2542 -0.0553 0.4909 0.1574 0.1889 9.3665 -15.9269 -1.8728 21 0.0581 0.0543 -0.0071 0.0772 -0.0094 0.0016 0.0132 -0.0937 -0.0368 0.0275 -0.0001 -0.0139 0.0317 0.067 0.3534 0.0737 -0.0142 -0.0625 0.5592 0.2539 0.0824 39.4368 -42.885 47.7403 22 0.2151 0.3064 -0.0825 0.5762 0.0624 0.2555 -0.076 -0.1208 -0.2352 0.1881 -0.1205 -0.1406 0.1711 0.0548 -0.6563 0.1218 0.0588 0.0303 -0.221 0.2557 -0.0246 29.2183 -43.6899 24.8445 23 0.0313 0.0507 -0.0158 0.093 -0.0342 0.0143 -0.0124 0.0009 -0.0341 0.0086 0.0101 0.0419 0.0222 -0.0178 0.0222 0.35 -0.1854 0.0004 0.2725 0.0979 0.2819 18.6995 -46.5657 30.4187 24 0.003 0.0087 -0.001 0.0283 0.01 0.0235 0.0032 -0.0378 -0.0675 0.0138 -0.0118 -0.0249 0.093 -0.018 0.0318 0.305 -0.1223 0.0979 0.1495 0.2648 0.3174 28.235 -55.4656 37.7021 25 0.8614 0.3537 -0.2856 0.2695 0.0862 0.4202 0.0411 -0.2263 -0.1976 0.0361 -0.0585 -0.0452 0.1523 0.1262 -0.2163 0.0735 0.0996 -0.1012 0.0963 0.1105 0.0029 33.2698 -42.5628 34.2458 26 0.3162 -0.0308 -0.1426 0.0175 0.0729 0.2975 -0.0374 -0.0237 -0.0568 0.0053 0.0018 0.0112 0.062 -0.0312 -0.0298 0.0426 -0.0324 0.0765 0.3452 0.0974 0.0613 24.7622 -44.6665 42.3379 27 0.1622 0.0299 -0.0896 0.3146 -0.0214 0.1145 0.0772 -0.1092 -0.0713 -0.0875 -0.0341 -0.0387 0.0342 0.0092 0.357 0.0769 -0.0945 0.1942 0.1222 0.1306 0.0507 36.4871 -37.0338 27.7192 28 0.0081 -0.0108 -0.0206 0.0541 -0.0284 0.1256 0.0028 0.0009 -0.0031 -0.0336 0.0064 0.0074 0.0457 0.0844 0.0532 0.2911 -0.1138 0.0318 0.4252 0.105 0.14 38.7673 -20.9824 18.6433 29 0.0984 -0.0008 -0.0111 0.0353 0.0165 0.0096 0.0585 -0.0519 0.0808 -0.0445 0.0084 -0.0514 -0.1034 0.0438 -0.032 0.0658 -0.1278 0.1979 0.0971 -0.0821 0.0985 40.3962 -24.3149 31.7205 30 0.2337 0.0374 0.241 0.1258 0.0536 0.3023 0.0223 -0.1562 0.0205 0.0338 -0.0287 0.0757 0.0089 -0.2085 -0.0409 -0.0816 -0.0002 0.1155 0.1327 -0.0105 -0.127 36.9601 -34.0671 34.6839 31 0.1099 0.0846 0.0048 0.1677 0.0289 0.0061 -0.0163 0.044 -0.0199 -0.0359 0.0306 -0.034 -0.0106 0.0092 -0.0048 0.0868 0.0671 0.0321 0.1316 0.0132 0.0754 49.7937 -34.7441 16.1292 32 0.6461 0.0124 -0.102 0.1328 -0.0082 0.0922 0.0571 -0.2337 0.0238 0.1137 -0.0634 -0.1409 -0.0007 0.0647 0.1114 -0.1012 -0.1709 -0.177 0.0285 -0.0317 0.024 47.4322 -29.91 30.9516 33 0.369 0.183 0.3583 0.1084 0.0979 0.584 0.0938 -0.0121 -0.3345 -0.0241 -0.0017 -0.1238 0.2415 0.2762 -0.6612 -0.4623 0.2309 -0.3517 0.2024 0.0344 0.0122 53.3473 -42.3108 26.359 34 0.1151 0.1401 -0.0578 0.2944 0.0939 0.2953 -0.0208 0.1129 -0.0641 -0.1019 -0.0786 0.1379 0.0469 -0.0042 -0.7961 0.0472 0.1886 -0.2139 0.3652 0.1315 0.3426 49.4542 -49.7409 25.579 35 0.0173 0.0182 -0.0185 0.0192 -0.0193 0.0197 0.0136 0.0209 -0.0282 -0.0076 0.0133 -0.0592 0.0285 0.0142 -0.0028 0.4591 0.1949 0.0426 0.184 0.0913 0.6628 50.1025 -60.0219 22.4397 36 0.0446 0.0066 -0.0321 0.0011 -0.005 0.026 0.0282 0.0123 -0.0802 -0.0005 -0.0212 -0.0492 0.0483 0.065 -0.0731 0.252 0.2646 -0.2793 0.4057 0.175 0.4898 57.1557 -54.7554 33.6981 37 0.1003 -0.177 0.0629 0.7153 -0.5198 0.4682 0.0029 -0.003 -0.2103 -0.1913 -0.0352 -0.0964 0.191 0.048 -0.2756 0.0955 0.0217 -0.1017 -0.0265 0.1589 0.3447 31.1297 -52.1614 21.2748 38 0.039 -0.0508 0.0306 0.0812 -0.0543 0.0357 -0.0478 -0.0088 -0.0878 0.1138 0.0341 0.0724 0.1477 0.0081 -0.0396 0.4991 0.062 -0.0353 0.1187 0.1959 0.7111 39.1545 -61.4009 27.8719 39 0.0805 0.0873 -0.0272 0.1014 -0.0186 0.0291 -0.0229 -0.0389 0.0145 0.034 0.0219 0.0057 0.0002 -0.0115 -0.0058 0.5736 0.2662 -0.0193 0.4457 0.1872 0.8415 53.1026 -65.5526 38.2125 40 0.0623 -0.0158 0.1192 0.1064 -0.0418 0.3622 0.1281 -0.0428 -0.1009 0.0099 -0.0043 -0.0038 0.2847 0.0647 0.0401 0.1837 0.0935 -0.0609 0.4103 0.2523 0.1611 49.1709 -50.8549 41.9692
Refinement TLS group Show large table (6 x 40) Hide large table ID Refine-ID Refine TLS-ID Selection details Auth asym-ID Auth seq-ID 1 X-RAY DIFFRACTION 1 (chain A and resid 3:19)A3 - 19 2 X-RAY DIFFRACTION 2 (chain A and resid 20:41)A20 - 41 3 X-RAY DIFFRACTION 3 (chain A and resid 42:47)A42 - 47 4 X-RAY DIFFRACTION 4 (chain A and resid 48:61)A48 - 61 5 X-RAY DIFFRACTION 5 (chain A and resid 62:81)A62 - 81 6 X-RAY DIFFRACTION 6 (chain A and resid 82:87)A82 - 87 7 X-RAY DIFFRACTION 7 (chain A and resid 88:109)A88 - 109 8 X-RAY DIFFRACTION 8 (chain A and resid 110:114)A110 - 114 9 X-RAY DIFFRACTION 9 (chain A and resid 115:131)A115 - 131 10 X-RAY DIFFRACTION 10 (chain A and resid 132:149)A132 - 149 11 X-RAY DIFFRACTION 11 (chain A and resid 150:155)A150 - 155 12 X-RAY DIFFRACTION 12 (chain A and resid 156:175)A156 - 175 13 X-RAY DIFFRACTION 13 (chain A and resid 176:217)A176 - 217 14 X-RAY DIFFRACTION 14 (chain A and resid 218:240)A218 - 240 15 X-RAY DIFFRACTION 15 (chain A and