Software Name Version Classification XSCALEdata scaling PHENIXrefinement PDB_EXTRACT3.2 data extraction XDSdata reduction MoRDaphasing
Refinement Method to determine structure : MOLECULAR REPLACEMENTStarting model : 1FXOResolution : 2.3→48.611 Å / SU ML : 0.3 / Cross valid method : FREE R-VALUE / σ(F) : 1.34 / Phase error : 25.61 Rfactor Num. reflection % reflection Rfree 0.2309 2088 3.84 % Rwork 0.1761 - - obs 0.1781 54309 99.87 %
Solvent computation Shrinkage radii : 0.9 Å / VDW probe radii : 1.11 ÅDisplacement parameters Biso max : 141.84 Å2 / Biso mean : 56.0287 Å2 / Biso min : 26.34 Å2 Refinement step Cycle : final / Resolution : 2.3→48.611 ÅProtein Nucleic acid Ligand Solvent Total Num. atoms 8477 0 0 195 8672 Biso mean - - - 48.7 - Num. residues - - - - 1152
Refine LS restraints Refine-ID Type Dev ideal Number X-RAY DIFFRACTION f_bond_d0.008 8702 X-RAY DIFFRACTION f_angle_d0.935 11902 X-RAY DIFFRACTION f_chiral_restr0.057 1337 X-RAY DIFFRACTION f_plane_restr0.006 1567 X-RAY DIFFRACTION f_dihedral_angle_d12.326 5116
LS refinement shell Refine-ID : X-RAY DIFFRACTION / Total num. of bins used : 15
Resolution (Å)Rfactor Rfree Num. reflection Rfree Rfactor Rwork Num. reflection Rwork Num. reflection all % reflection obs (%)2.3001-2.3536 0.3153 143 0.2531 3454 3597 100 2.3536-2.4124 0.3053 146 0.2374 3472 3618 100 2.4124-2.4776 0.2977 154 0.2168 3432 3586 100 2.4776-2.5506 0.307 174 0.2125 3434 3608 100 2.5506-2.6329 0.2701 164 0.1963 3436 3600 100 2.6329-2.727 0.3147 129 0.2018 3502 3631 100 2.727-2.8361 0.2844 149 0.1991 3457 3606 100 2.8361-2.9652 0.2547 138 0.204 3478 3616 100 2.9652-3.1215 0.2563 117 0.197 3509 3626 100 3.1215-3.317 0.254 100 0.1956 3490 3590 100 3.317-3.5731 0.2715 135 0.1862 3504 3639 100 3.5731-3.9325 0.2092 138 0.1684 3473 3611 100 3.9325-4.5012 0.1795 124 0.1414 3530 3654 100 4.5012-5.6697 0.1813 137 0.1449 3515 3652 100 5.6697-48.622 0.187 140 0.1585 3535 3675 99
Refinement TLS params. Method : refined / Refine-ID : X-RAY DIFFRACTION
Show large table (25 x 26) 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 6.5889 -2.8612 1.1458 1.6706 -0.4315 2.3199 0.0999 0.3184 -0.2732 0.033 0.0754 0.099 0.0349 -0.1521 -0.2084 0.3202 -0.0683 0.084 0.3942 0.0321 0.3093 18.7412 3.3035 37.1709 2 1.5562 -0.4151 -0.2557 2.2747 0.0979 3.8971 0.068 -0.1762 0.2033 -0.0078 0.1801 -0.3592 -0.1813 0.2306 -0.2156 0.2577 -0.0633 0.0127 0.4442 -0.0819 0.4179 28.6453 2.0959 42.9756 3 5.9017 -3.8249 0.99 9.8697 -2.6338 5.0121 -0.0341 -1.502 0.3314 0.5704 0.3509 0.6521 0.8758 -0.8193 -0.3273 0.5432 -0.0404 -0.0313 0.7886 0.0108 0.4423 16.3574 -12.0288 55.2041 4 2.9538 -1.2803 -0.3586 2.7954 0.3895 1.9626 0.0199 -0.271 -0.1872 0.2788 0.1411 -0.0584 0.1552 -0.0214 -0.1447 0.2988 -0.0683 -0.0599 0.391 0.0024 0.2922 21.1771 -7.2878 49.302 5 6.3081 -0.125 -1.5794 3.711 0.2327 3.4387 0.2291 -0.394 0.7706 -0.0582 0.014 -0.4684 -0.706 -0.3607 -0.2182 0.624 -0.0551 0.069 0.462 -0.2138 0.5745 25.3948 21.7331 46.9305 6 0.8245 -1.2751 0.1887 2.7744 -1.5754 2.0561 -0.1361 1.0571 1.0765 -0.1688 -0.3432 -0.2374 -0.67 0.3367 0.2139 0.5141 0.0045 0.211 0.7151 0.1686 0.5203 6.4986 19.7743 23.588 7 1.5733 0.426 -0.129 1.3632 -0.6451 2.1787 0.1564 0.8393 0.2336 -0.4423 0.031 -0.2046 -0.0772 -0.1377 -0.0818 0.5483 0.1442 0.1538 0.7944 0.1275 0.4361 4.9449 14.3893 19.0542 8 2.1711 -0.0078 0.9218 4.3243 -3.2845 3.6821 0.0175 0.5091 1.0126 0.2203 0.0732 0.2319 -0.5007 -0.3909 0.0025 0.5287 0.1667 0.1051 0.7284 0.2642 0.6185 -9.6851 26.1635 25.3346 9 3.3861 -0.3936 0.4807 1.9302 -0.9551 5.6561 -0.177 0.4012 1.4345 -0.3227 0.3768 -0.1408 -0.4693 0.0289 -0.0023 0.7612 0.2167 0.1582 0.8653 0.4266 0.9108 -4.251 33.2883 17.0683 10 2.8764 0.8484 1.4746 2.637 0.7986 2.652 -0.1017 -0.0742 -0.0911 0.3057 0.1865 0.0921 -0.1172 -0.3818 -0.1037 0.3659 0.0898 0.0783 0.4571 0.0523 0.2939 -3.2872 14.1005 38.1192 11 2.4562 1.903 -0.2869 3.4155 -2.3411 6.8488 0.0114 0.2663 -0.3301 -0.5207 -0.0719 -0.1349 0.5746 -0.298 0.0287 0.467 0.0375 0.0446 0.5538 -0.0739 0.3898 -4.3871 -2.6193 24.7791 12 2.0552 1.1841 1.1135 1.0686 1.1206 2.4612 0.2464 -0.6399 -0.3653 -0.0441 0.035 0.2098 0.1121 -0.3081 -0.3793 0.4612 -0.1114 0.0952 0.3579 0.0151 0.5296 32.8615 1.2632 12.3023 13 9.6641 -5.5839 2.4129 7.4366 -2.6665 0.9812 -0.1158 -0.367 -0.2006 0.2648 0.1019 -0.0641 0.0576 -0.3567 -0.0449 0.3901 -0.0971 0.0753 0.3338 -0.0709 0.2925 44.5316 9.0559 15.1067 14 2.1142 0.0475 0.1709 2.391 -1.2095 2.7062 -0.0648 -0.0342 0.043 0.1187 0.1348 0.3519 -0.1554 -0.1673 -0.0316 0.3369 -0.0817 0.1071 0.3745 -0.0709 0.4605 29.7729 10.4096 13.5447 15 3.0294 3.2897 1.0399 6.3264 -1.3515 5.279 -0.1158 -0.1062 -0.5077 -0.1161 0.4354 -0.1648 0.5694 -0.1125 -0.3488 0.4618 -0.1004 0.1616 0.4899 -0.117 0.5598 25.9972 -1.2113 17.8931 16 3.2478 1.3708 -0.174 3.1906 -1.0471 2.5354 -0.2751 0.1754 -0.6735 -0.537 0.1373 -0.1341 0.8816 -0.2516 0.1026 0.6192 -0.1564 0.1088 0.4315 -0.1276 0.5671 30.3741 -6.7996 0.55 17 5.9052 -1.6252 3.6842 0.8723 -1.7875 7.4268 0.0803 0.1125 0.1048 -0.1593 0.0266 -0.3089 0.2459 -0.2106 -0.0309 0.377 -0.0899 0.1286 0.3105 -0.076 0.326 45.8035 8.2473 0.6434 18 2.3961 0.7043 -3.2617 3.9554 -1.6783 6.0996 -0.1555 0.4907 0.341 0.3535 0.1918 0.1614 -0.544 0.1117 -0.1001 0.3773 -0.0371 0.0135 0.3871 -0.0193 0.4848 29.6011 19.2521 1.8063 19 6.6051 -1.2878 -4.9408 5.0471 -1.8194 5.9334 0.5182 -0.5369 1.1295 0.7144 -0.242 0.191 -1.782 0.4542 -0.4185 0.7856 -0.1334 0.1222 0.4168 -0.024 0.7389 32.7586 27.7034 6.2705 20 7.0299 3.5576 4.2144 2.8367 3.0755 4.2342 -0.4368 -0.5098 0.2241 0.2262 0.0031 0.2717 -0.487 0.0662 0.467 0.487 -0.0422 0.0947 0.3531 -0.0179 0.4386 54.0689 22.4165 25.1783 21 3.9607 -4.8936 0.3789 6.0764 -0.7143 1.5614 -0.4562 -0.0922 -0.6469 0.0602 0.1995 0.402 -0.0145 -0.2047 0.1103 0.465 -0.1321 0.0801 0.3972 -0.0279 0.3662 49.1432 14.0872 17.6031 22 3.9627 0.4167 -0.8228 4.4481 0.8748 4.9555 0.1272 -0.6212 -0.4528 0.7163 -0.3352 0.1919 0.4165 -0.5071 0.3029 0.5421 -0.1415 0.0403 0.4976 0.0062 0.3599 56.0177 13.58 29.4764 23 4.2319 0.2129 -1.1534 4.1474 1.2538 4.5885 -0.0014 -0.2922 0.133 0.4149 -0.1697 -0.0489 -0.1648 0.0328 0.0681 0.3919 -0.085 -0.0551 0.3665 -0.001 0.2919 63.253 23.4444 28.5735 24 4.1534 0.426 -0.4182 5.563 0.7911 5.6232 0.0278 -0.0988 0.6189 -0.1887 -0.1669 -0.0308 -0.5678 0.2252 0.1609 0.3719 -0.1277 -0.0732 0.3541 -0.0312 0.491 64.7055 35.5004 22.4304 25 1.1353 0.4214 0.359 2.0292 0.8849 3.0662 -0.0851 -0.0396 -0.0756 0.098 -0.0021 -0.212 0.0708 0.2542 0.0641 0.3408 -0.0573 0.0279 0.3541 0.0084 0.3581 64.5058 18.5178 18.7538 26 7.9405 -6.917 -0.254 8.908 -2.6471 2.8764 0.0399 0.2893 -1.8962 0.9952 -0.5126 0.8941 1.0698 -0.5376 0.4025 0.7134 -0.0643 0.0328 0.3759 -0.0508 0.9261 61.7245 -3.829 21.9324
Refinement TLS group Show large table (6 x 26) 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 2 through 35 )A2 - 35 2 X-RAY DIFFRACTION 2 chain 'A' and (resid 36 through 139 )A36 - 139 3 X-RAY DIFFRACTION 3 chain 'A' and (resid 140 through 156 )A140 - 156 4 X-RAY DIFFRACTION 4 chain 'A' and (resid 157 through 246 )A157 - 246 5 X-RAY DIFFRACTION 5 chain 'A' and (resid 247 through 290 )A247 - 290 6 X-RAY DIFFRACTION 6 chain 'B' and (resid 3 through 19 )B3 - 19 7 X-RAY DIFFRACTION 7 chain 'B' and (resid 20 through 104 )B20 - 104 8 X-RAY DIFFRACTION 8 chain 'B' and (resid 105 through 182 )B105 - 182 9 X-RAY DIFFRACTION 9 chain 'B' and (resid 183 through 218 )B183 - 218 10 X-RAY DIFFRACTION 10 chain 'B' and (resid 219 through 247 )B219 - 247 11 X-RAY DIFFRACTION 11 chain 'B' and (resid 248 through 290 )B248 - 290 12 X-RAY DIFFRACTION 12 chain 'C' and (resid 2 through 17 )C2 - 17 13 X-RAY DIFFRACTION 13 chain 'C' and (resid 18 through 35 )C