Software Name Version Classification PHENIX(dev_2271: ???)refinement XSCALEdata scaling PDB_EXTRACT3.2 data extraction XDSdata reduction MoRDaphasing
Refinement Method to determine structure : MOLECULAR REPLACEMENTStarting model : 1FXOResolution : 2.35→48.163 Å / SU ML : 0.3 / Cross valid method : FREE R-VALUE / σ(F) : 1.34 / Phase error : 25.91 / Stereochemistry target values : MLRfactor Num. reflection % reflection Rfree 0.231 1863 3.72 % Rwork 0.1765 - - obs 0.1784 50096 99.16 %
Solvent computation Shrinkage radii : 0.9 Å / VDW probe radii : 1.11 Å / Solvent model : FLAT BULK SOLVENT MODELRefinement step Cycle : LAST / Resolution : 2.35→48.163 ÅProtein Nucleic acid Ligand Solvent Total Num. atoms 8449 0 54 158 8661
Refine LS restraints Refine-ID Type Dev ideal Number X-RAY DIFFRACTION f_bond_d0.008 8720 X-RAY DIFFRACTION f_angle_d0.991 11920 X-RAY DIFFRACTION f_dihedral_angle_d13.705 5095 X-RAY DIFFRACTION f_chiral_restr0.059 1339 X-RAY DIFFRACTION f_plane_restr0.007 1563
LS refinement shell Resolution (Å)Rfactor Rfree Num. reflection Rfree Rfactor Rwork Num. reflection Rwork Refine-ID % reflection obs (%)2.35-2.4135 0.3151 142 0.26 3669 X-RAY DIFFRACTION 99 2.4135-2.4845 0.3255 151 0.2356 3674 X-RAY DIFFRACTION 99 2.4845-2.5647 0.2667 122 0.2225 3705 X-RAY DIFFRACTION 99 2.5647-2.6564 0.3028 156 0.2074 3686 X-RAY DIFFRACTION 99 2.6564-2.7627 0.2817 163 0.2134 3678 X-RAY DIFFRACTION 99 2.7627-2.8885 0.267 147 0.2038 3669 X-RAY DIFFRACTION 99 2.8885-3.0407 0.2595 152 0.2007 3684 X-RAY DIFFRACTION 99 3.0407-3.2312 0.2885 154 0.2035 3737 X-RAY DIFFRACTION 99 3.2312-3.4806 0.2275 132 0.1907 3733 X-RAY DIFFRACTION 99 3.4806-3.8308 0.2344 121 0.1756 3739 X-RAY DIFFRACTION 100 3.8308-4.3848 0.1897 148 0.1507 3716 X-RAY DIFFRACTION 100 4.3848-5.5231 0.1911 136 0.1414 3765 X-RAY DIFFRACTION 100 5.5231-48.1736 0.1896 139 0.1559 3778 X-RAY DIFFRACTION 99
Refinement TLS params. Method : refined / Refine-ID : X-RAY DIFFRACTION
Show large table (25 x 25) 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 4.6174 -4.4195 2.5139 4.1282 -2.349 3.1767 -0.1002 0.4108 -0.7501 -0.0155 0.2435 0.0653 -0.2265 0.0002 -0.2363 0.2968 -0.0698 0.0905 0.369 -0.0476 0.3446 22.6331 -0.8037 38.5293 2 5.4608 1.1252 0.8108 5.7125 1.3118 0.3474 -0.3852 0.037 -0.1837 -0.0303 0.471 -0.0026 0.0516 0.1793 -0.1753 0.3532 -0.0302 0.0523 0.5239 0.0178 0.3429 14.3179 7.9001 35.8602 3 1.4235 -0.0306 -0.4194 2.1232 0.0669 3.9286 0.1556 -0.2752 0.2105 0.0727 0.1692 -0.3777 -0.1 0.2567 -0.3029 0.2331 -0.0615 -0.0144 0.405 -0.1077 0.4539 28.4349 2.1169 43.0461 4 2.0815 -0.0089 -0.9971 7.8866 0.9481 2.0459 0.2685 -1.8341 -0.3039 0.7824 0.0769 0.7386 0.8919 -0.8619 -0.2239 0.6068 -0.0807 0.0425 0.916 0.0033 0.5337 16.0666 -11.9906 55.4397 5 3.8202 -2.0035 -2.1954 3.0384 -0.242 4.1318 -0.188 -0.2716 -0.381 0.2197 0.158 -0.1181 0.6147 0.035 0.0118 0.3411 -0.0517 -0.121 0.3906 -0.0162 0.4717 25.9589 -13.624 49.344 6 5.23 0.1675 1.6443 4.155 0.9519 5.2038 0.0295 -0.2668 0.1695 0.3774 0.2811 -0.0386 0.1169 -0.1604 -0.317 0.3406 0.0366 0.0593 0.4404 0.0277 0.3221 10.0644 6.4211 48.9658 7 5.2332 0.5571 -0.3537 3.0854 -0.9979 4.4542 -0.0067 -0.5004 0.7887 -0.1307 0.0605 -0.4933 -0.8398 -0.4295 -0.0356 0.5964 -0.0112 0.0323 0.4583 -0.2296 0.6092 25.1927 21.8995 46.8398 8 6.0422 -2.6883 4.1643 1.2115 -2.0772 6.3541 -0.1227 1.5779 0.8227 -0.1804 -0.1661 -0.1869 -0.8073 0.8806 0.2674 0.5221 0.0357 0.169 0.718 0.1199 0.5214 6.0454 19.7352 23.8426 9 1.8875 -0.1045 -0.0289 1.5282 -0.776 2.1104 0.0994 1.0822 0.4255 -0.4962 0.1177 -0.0923 -0.098 -0.2945 -0.1545 0.5246 0.0933 0.0918 0.9434 0.1783 0.458 0.5606 16.1244 20.3671 10 0.518 0.3971 1.1848 3.9376 -3.1763 7.4637 -0.0348 0.716 1.6641 -0.0265 0.0505 -0.0917 -1.0149 -0.5282 0.0275 0.6971 0.2192 0.096 1.0336 0.4928 1.0204 -6.8684 32.6367 22.4212 11 2.7514 0.8287 0.3947 3.731 0.4101 2.6393 -0.0805 0.1936 0.2697 0.129 0.0778 0.3439 -0.1027 -0.3491 0.0082 0.3496 0.0912 0.0565 0.5358 0.0505 0.3398 -3.2692 14.3097 38.0956 12 3.0462 0.8713 -0.139 4.1585 0.2083 3.9473 -0.0723 0.5956 -0.6043 -0.4403 0.0265 0.0326 0.5375 -0.6186 0.0015 0.5254 -0.0164 -0.0008 0.8128 -0.1093 0.4624 -4.5691 -2.3911 24.7947 13 8.6952 2.3785 2.7536 1.9334 1.4525 1.4573 0.2097 -0.9393 -0.9407 0.127 0.0589 0.0571 0.1654 -0.4435 -0.3 0.4609 -0.1398 0.0927 0.4057 0.0155 0.4664 35.3026 1.4244 13.3921 14 3.778 -4.3914 1.362 8.8791 -4.0977 2.101 -0.2557 -0.1589 -0.248 0.3404 0.081 -0.0071 -0.0523 -0.3601 0.0891 0.4181 -0.1339 0.0824 0.3788 -0.0744 0.3812 43.4369 9.8953 14.3647 15 1.7162 0.6804 -0.1017 2.8212 -1.1595 2.2736 0.0214 -0.0605 0.1056 0.164 0.0687 0.3841 -0.1604 -0.1845 -0.0998 0.3611 -0.1142 0.1305 0.4249 -0.0954 0.5513 29.6893 10.5017 13.5561 16 3.8765 2.9169 1.1151 2.9987 0.0481 7.5774 -0.2101 -0.0216 -0.6666 0.4276 0.5021 -0.0362 0.8988 -0.2808 -0.3307 0.4973 -0.1269 0.1569 0.5511 -0.15 0.6553 25.9157 -0.9076 18.0234 17 2.4206 1.9098 1.0252 3.2925 -0.8225 2.6642 -0.1069 0.4612 -0.575 -0.566 -0.0196 -0.4235 1.1206 -0.2618 0.0507 0.7704 -0.2387 0.1431 0.5467 -0.2085 0.6138 32.6538 -4.3511 -1.9427 18 6.367 1.695 -2.1035 5.0843 -1.9739 4.0014 -0.2481 -0.3929 -0.6625 -0.5301 0.1696 0.0559 0.6567 -0.3996 0.0624 0.5134 -0.2767 0.0864 0.5823 -0.1268 0.6473 26.591 -9.3072 7.7741 19 0.7908 1.3886 -0.4366 2.4437 -0.7788 0.2541 -0.4946 0.5459 -1.2378 -0.3016 -0.0644 -0.2426 1.0183 -0.718 0.1401 0.9873 -0.4728 0.2162 0.701 -0.1973 0.9175 26.804 -11.3244 0.4664 20 3.8766 -0.039 -0.081 0.2479 -0.7183 1.7303 -0.0954 0.316 0.2668 -0.126 0.0782 -0.1191 0.049 -0.0608 -0.0044 0.4385 -0.1078 0.0655 0.3617 -0.0563 0.4486 39.0922 12.7005 1.1533 21 7.7774 -4.2946 -3.0106 5.9781 -2.4933 9.548 -0.1272 -0.6343 0.904 0.726 -0.3116 -0.043 -1.9357 0.7572 0.3947 0.8553 -0.1424 0.0846 0.4496 -0.0177 0.7903 32.8627 27.6606 6.4555 22 4.5731 2.263 2.8579 2.0998 1.0324 4.1471 -0.2821 -0.292 0.4889 0.2346 -0.1097 0.2922 -0.1317 -0.1459 0.4806 0.4103 -0.1202 0.0588 0.3523 -0.0515 0.4088 51.5064 18.1901 21.5559 23 3.1847 0.8682 0.4008 3.3404 0.86 3.2924 0.0888 -0.5324 0.2489 0.3057 -0.282 0.0197 -0.061 -0.0401 0.1559 0.3869 -0.1714 -0.0394 0.5048 -0.067 0.3742 61.8253 24.8993 26.4819 24 0.7906 0.7699 0.4057 2.6749 0.804 2.6095 0.0785 -0.1685 -0.0842 0.2034 -0.1629 -0.3471 -0.0145 0.3473 0.0527 0.3923 -0.1201 0.0275 0.4273 -0.0009 0.4868 64.4103 18.3847 18.5647 25 6.9338 -5.2898 0.4663 4.4613 -1.7667 4.7187 0.0626 0.0957 -1.7506 1.014 -0.6278 0.7247 1.3567 -0.7845 0.3199 0.826 -0.0595 0.0491 0.351 0.0497 0.9782 61.5162 -3.8849 21.8109
Refinement TLS group Show large table (4 x 25) Hide large table ID Refine-ID Refine TLS-ID Selection details 1 X-RAY DIFFRACTION 1 chain 'A' and (resid 2 through 19 )2 X-RAY DIFFRACTION 2 chain 'A' and (resid 20 through 35 )3 X-RAY DIFFRACTION 3 chain 'A' and (resid 36 through 139 )4 X-RAY DIFFRACTION 4 chain 'A' and (resid 140 through 156 )5 X-RAY DIFFRACTION 5 chain 'A' and (resid 157 through 218 )6 X-RAY DIFFRACTION 6 chain 'A' and (resid 219 through 246 )7 X-RAY DIFFRACTION 7 chain 'A' and (resid 247 through 290 )8 X-RAY DIFFRACTION 8 chain 'B' and (resid 2 through 19 )9 X-RAY DIFFRACTION 9 chain 'B' and (resid 20 through 139 )10 X-RAY DIFFRACTION 10 chain 'B' and (resid 140 through 218 )11 X-RAY DIFFRACTION 11 chain 'B' and (resid 219 through 247 )12 X-RAY DIFFRACTION 12 chain 'B' and (resid 248 through 290 )13 X-RAY DIFFRACTION 13 chain 'C' and (resid 2 through 19 )14 X-RAY DIFFRACTION 14 chain 'C' and (resid 20 through 35 )15 X-RAY DIFFRACTION 15 chain 'C' and (resid 36 through 76 )16 X-RAY DIFFRACTION 16 chain 'C'