Software Name Version Classification NB DENZOdata reductionShow SCALEPACKdata scalingShow REFMACrefmac_5.5.0102refinementShow PDB_EXTRACT3.004 data extractionShow SBC-Collectdata collection HKL-3000data reduction HKL-3000data scaling HKL-3000phasing SHELXphasing MLPHAREphasing DMphasing ARP/wARPmodel building Cootmodel building
Refinement Resolution : 1.35→36.29 Å / Cor.coef. Fo :Fc : 0.965 / Cor.coef. Fo :Fc free : 0.956 / WRfactor Rfree : 0.206 / WRfactor Rwork : 0.185 / SU B : 1.893 / SU ML : 0.037 / TLS residual ADP flag : LIKELY RESIDUAL / Cross valid method : THROUGHOUT / σ(F) : 0 / ESU R : 0.059 / ESU R Free : 0.059 / Stereochemistry target values : MAXIMUM LIKELIHOODDetails : HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : RESIDUAL ONLYRfactor Num. reflection % reflection Selection details Rfree 0.203 5696 5 % RANDOM Rwork 0.182 - - - obs 0.183 113740 99.65 % -
Solvent computation Ion probe radii : 0.8 Å / Shrinkage radii : 0.8 Å / VDW probe radii : 1.4 Å / Solvent model : MASKDisplacement parameters Biso mean : 8.264 Å2 Baniso -1 Baniso -2 Baniso -3 1- 0 Å2 0 Å2 0 Å2 2- - 0 Å2 0 Å2 3- - - 0 Å2
Refinement step Cycle : LAST / Resolution : 1.35→36.29 ÅProtein Nucleic acid Ligand Solvent Total Num. atoms 4183 0 30 541 4754
Refine LS restraints Refine-ID Type Dev ideal Dev ideal target Number X-RAY DIFFRACTION r_bond_refined_d0.009 0.022 4402 X-RAY DIFFRACTION r_angle_refined_deg1.335 1.981 6046 X-RAY DIFFRACTION r_dihedral_angle_1_deg5.255 5 630 X-RAY DIFFRACTION r_dihedral_angle_2_deg38.833 27.737 137 X-RAY DIFFRACTION r_dihedral_angle_3_deg11.635 15 731 X-RAY DIFFRACTION r_chiral_restr0.088 0.2 763 X-RAY DIFFRACTION r_gen_planes_refined0.007 0.021 3218 X-RAY DIFFRACTION r_mcbond_it0.589 1.5 2981 X-RAY DIFFRACTION r_mcangle_it1.005 2 4847 X-RAY DIFFRACTION r_scbond_it1.815 3 1421 X-RAY DIFFRACTION r_scangle_it2.742 4.5 1174
LS refinement shell Refine-ID : X-RAY DIFFRACTION / Total num. of bins used : 20
Show large table (7 x 20) Hide large table Resolution (Å)Rfactor Rfree Num. reflection Rfree Rfactor Rwork Num. reflection Rwork Num. reflection all % reflection obs (%)1.35-1.385 0.317 387 0.283 7713 8321 97.344 1.385-1.422 0.282 353 0.247 7753 8120 99.828 1.422-1.464 0.224 404 0.215 7536 7949 99.887 1.464-1.509 0.232 416 0.193 7264 7686 99.922 1.509-1.558 0.21 404 0.177 7047 7455 99.946 1.558-1.612 0.206 334 0.17 6874 7211 99.958 1.612-1.673 0.208 351 0.166 6594 6952 99.899 1.673-1.741 0.192 309 0.164 6423 6738 99.911 1.741-1.819 0.177 324 0.161 6142 6470 99.938 1.819-1.907 0.182 330 0.164 5847 6184 99.887 1.907-2.01 0.196 264 0.172 5599 5870 99.881 2.01-2.132 0.188 300 0.18 5268 5578 99.821 2.132-2.278 0.19 266 0.171 5003 5277 99.848 2.278-2.46 0.182 239 0.178 4656 4898 99.939 2.46-2.693 0.214 257 0.19 4279 4540 99.912 2.693-3.009 0.219 199 0.195 3933 4139 99.831 3.009-3.471 0.214 173 0.181 3473 3655 99.754 3.471-4.241 0.184 149 0.165 2983 3135 99.904 4.241-5.957 0.188 143 0.177 2324 2475 99.677 5.957-36.289 0.221 94 0.224 1333 1487 95.965
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 1.7716 -0.4773 -0.1081 1.4548 -0.0909 0.8873 0.0695 0.1378 -0.0807 -0.1296 -0.0651 0.055 0.0405 -0.0396 -0.0044 0.0698 -0.0048 -0.0093 0.0567 -0.0028 0.009 5.7543 2.3347 -7.9787 2 15.0806 -4.1288 1.0401 8.0549 -0.3912 3.669 -0.092 0.0064 -0.1419 0.0664 0.1088 0.6182 -0.0208 -0.194 -0.0168 0.0596 -0.0324 -0.0142 0.0749 0.0243 0.0949 -6.3827 -0.0109 -4.1795 3 9.0192 1.2064 -0.0766 1.6745 -0.2282 1.2452 0.0206 0.1762 -0.1094 -0.1838 -0.04 0.1106 0.0892 -0.1532 0.0194 0.148 -0.006 -0.0093 0.12 0.0003 0.0578 4.734 5.8654 -13.1603 4 5.9537 -0.6397 -0.5851 4.0796 0.0295 3.1184 0.0109 0.2753 0.1182 -0.2668 0.0427 0.1156 -0.0237 -0.1354 -0.0536 0.0916 0.0052 -0.0002 0.0788 0.044 0.0388 9.6399 15.754 -14.174 5 1.238 -0.1976 -0.0721 1.2529 -0.2682 0.7249 0.014 0.0309 0.1785 0.0166 0.0153 -0.0101 -0.1197 -0.0797 -0.0293 0.0616 0.0097 0.0069 0.0465 0.0185 0.0396 7.2254 13.4638 -3.2551 6 6.4346 -0.7752 -2.5694 4.5086 0.6876 3.2277 0.0427 -0.1301 0.2433 -0.044 -0.0357 -0.0259 -0.2914 0.079 -0.007 0.087 -0.0199 -0.0164 0.0522 -0.0104 0.0518 12.1116 15.4627 7.489 7 1.0707 -0.5366 -0.0403 1.375 -0.0564 0.4701 -0.0208 -0.0643 0.0822 0.0911 0.0302 -0.0483 -0.0849 0.0066 -0.0094 0.059 -0.0006 -0.0045 0.035 0.0061 0.0122 8.7488 8.8403 7.8324 8 4.6656 -2.2447 2.3873 8.6636 -1.6483 3.3964 -0.2694 -0.5692 -0.1028 0.8498 0.171 0.0825 -0.1284 -0.2014 0.0984 0.1181 0.0184 -0.0037 0.0927 0.0293 0.0295 20.5388 -6.433 14.8125 9 1.6525 0.2585 -0.2173 1.4299 -0.3811 1.4236 0.03 -0.1015 0.0024 0.0619 -0.105 -0.2198 0.0136 0.1778 0.075 0.0486 -0.0074 -0.0154 0.0783 0.0228 0.0646 27.5145 -2.6815 7.0437 10 6.8577 -3.0383 0.0826 14.6429 -0.0597 9.3413 -0.1114 -0.3756 0.5211 0.2993 -0.0108 -0.2809 -0.3357 0.3058 0.1222 0.0733 -0.0318 -0.045 0.1093 -0.0357 0.0944 26.0339 2.962 12.4683 11 10.0026 1.5641 -3.5845 2.591 -2.3221 11.6271 -0.023 -0.9328 0.2265 0.1183 -0.0493 -0.0719 -0.2046 0.3562 0.0723 0.1039 -0.0231 -0.0705 0.1773 0.0098 0.1054 30.6562 -2.0755 15.3276 12 1.6661 -0.5297 0.4123 1.8819 -0.7624 2.0437 0.0889 0.1281 0.0775 -0.2231 -0.1323 -0.2878 0.0332 0.1226 0.0434 0.1066 0.0068 0.0341 0.1557 0.0461 0.1417 34.1761 -0.5263 -4.0025 13 1.5389 -0.6278 -0.0061 1.1344 -0.0059 0.5667 0.0981 0.2217 -0.0619 -0.1507 -0.1508 -0.1536 0.1139 0.1409 0.0526 0.0733 0.0357 0.0168 0.1011 0.0289 0.0761 27.0457 -7.4275 -1.2658 14 3.5638 -0.9859 1.9167 3.588 -2.6477 10.4072 0.1765 0.2972 -0.2611 -0.3631 -0.1366 0.1047 0.3244 0.0301 -0.0399 0.0835 0.0268 0.0074 0.0423 -0.0133 0.0764 21.2365 -13.4547 -0.702 15 5.0948 -2.4838 1.7071 1.3846 -0.9547 0.6965 -0.0266 -0.0354 -0.1936 0.0181 0.055 0.0934 0.024 -0.0318 -0.0284 0.0608 0.0016 0.0094 0.0382 0.0041 0.0481 7.3786 -3.8011 3.0633 16 3.4613 -1.7303 -0.4271 4.8068 1.9251 2.8721 -0.0227 -0.1095 -0.1216 0.0415 -0.0657 0.1526 -0.0755 -0.1869 0.0884 0.0578 0.0032 0.0105 0.0712 0.0129 0.0507 -5.5166 8.8301 1.1451 17 2.3071 -1.5045 0.1411 4.5546 -0.4009 1.9461 -0.0663 -0.0539 0.07 0.1041 0.0605 0.0291 -0.0727 -0.0816 0.0058 0.0525 0.001 0.004 0.0474 0.006 0.0055 2.7465 9.5231 8.4831 18 5.2181 -5.098 -5.3079 9.9282 5.7772 12.4563 0.0568 -0.095 -0.3059 0.2529 -0.033 0.1082 -0.1018 -0.0908 -0.0238 0.048 -0.0183 0.0013 0.0193 0.0158 0.0932 15.3044 -12.5111 7.5724 19 15.0456 -2.6357 2.5546 7.1114 -0.7121 3.7909 -0.1758 -0.061 -0.2335 0.0745 0.1217 0.1205 0.2033 0.0951 0.0541 0.1222 0.0533 0.0223 0.0769 -0.0031 0.1048 26.3163 -21.8076 2.7187 20 7.3018 -3.1941 2.9402 3.4821 -0.9793 4.4825 -0.0269 -0.2691 -0.3712 0.235 0.0622 0.1284 0.2458 0.067 -0.0353 0.134 -0.0273 0.0083 0.0722 0.0316 0.1406 17.6185 -19.8544 9.7188 21 1.6166 1.5424 -0.9889 6.3988 -1.7093 2.4823 0.0029 0.0625 0.1983 0.4514 0.4123 0.737 -0.1712 -0.3022 -0.4152 0.097 0.0672 0.0674 0.188 0.1196 0.1505 -19.1124 -8.0392 38.0639 22 3.7512 -2.7996 0.7602 4.352 -1.7975 1.8399 -0.0831 -0.247 -0.2089 -0.12 -0.1539 0.435 0.3767 -0.4903 0.237 0.1829 -0.0418 0.1114 0.5403 0.0309 0.4764 -32.4517 -8.5414 37.3978 23 23.2607 1.5371 -3.6736 8.845 -1.8648 5.1637 0.2872 -0.6749 0.2055 1.032 0.0762 0.3001 -0.3696 -0.2911 -0.3634 0.2584 0.0802 0.0481 0.1872 0.0692 0.0763 -15.8047 -12.0073 44.7844 24 4.6771 -2.7956 2.2056 2.5129 -3.0049 1.9923 -0.1947 -0.317 -0.0809 0.3689 0.2212 0.005 -0.3099 -0.1874 -0.0265 0.2614 0.047 -0.0046 0.2152 0.0648 0.1631 -11.6156 -19.1736 44.5295 25 15.2581 0.7745 7.106 6.9824 -3.6175 10.4551 -0.0084 -0.4142 -0.3044 0.7619 0.378 1.0429 0.3753 -0.6045 -0.3695 0.2952 -0.0098 0.1544 0.2475 0.148 0.3151 -24.8175 -22.7246 43.0279 26 2.8166 1.1952 -0.9591 6.14 -2.1266 2.0934 -0.2021 0.0848 -0.1696 0.0168 0.4624 0.334 0.3293 -0.283 -0.2603 0.1094 -0.0212 -0.0247 0.1394 0.0846 0.0915 -17.4757 -20.1326 35.705 27 1.9701 0.1772 -1.1757 4.6021 -3.2092 2.9037 -0.392 0.3197 -0.1646 -0.7811 1.0126 0.6306 0.7819 -0.5664 -0.6206 0.2501 -0.1607 -0.1311 0.3718 0.0588 0.342 -18.8395 -19.038 29.4738 28 2.0446 -0.7334 1.7822 0.6836 0.2809 2.5657 0.3555 0.3014 -0.333 -0.2 -0.0373 0.1001 0.4522 0.1494 -0.3182 0.4279 -0.1538 -0.0921 0.3415 0.0829 0.2913 -18.7249 -22.4437 23.9898 29 2.2894 1.721 -1.0665 3.0425 -2.221 2.3906 -0.0963 0.1348 -0.0295 -0.3151 0.2201 0.0898 0.2347 -0.2706 -0.1238 0.1038 -0.0148 -0.0198 0.0676 0.0148 0.0199 -5.7556 -1.1232 18.0131 30 1.6119 0.4122 -0.7256 1.9938 -1.6226 2.8184 -0.0964 -0.0943 -0.2349 -0.1535 -0.0087 -0.1919 0.2739 -0.0596 0.1051 0.1105 0.0007 -0.0002 0.058 0.0244 0.0534 -0.0703 -8.7746 25.196 31 5.8386 2.5532 -3.3872 8.6878 0.5286 8.3464 -0.1926 0.0741 -0.3155 -0.1305 0.015 -0.0113 0.4619 -0.0913 0.1777 0.1505 -0.0184 0.0325 0.0478 0.0001 0.0535 1.3971 -7.4645 13.5468 32 1.7435 0.3437 0.34 5.3125 -11.5342 25.2589 -0.1744 -0.0276 -0.2986 -0.2524 -0.1874 -0.2678 0.4309 0.412 0.3617 0.1606 0.0363 0.0266 0.0797 0.007 0.1094 7.1802 -5.7203 20.0554 33 2.256 0.5289 -1.5235 3.3948 -1.394 2.6395 -0.0182 -0.1869 -0.0421 0.2203 -0.0878 -0.2872 -0.0385 0.1817 0.106 0.1225 0.0001 -0.0478 0.133 0.0479 0.0834 6.6533 -5.5512 35.5577 34 1.072 0.67 0.0934 2.1174 -0.7124 1.0529 0.0658 -0.2308 0.0305 0.1983 -0.0326 -0.0059 -0.099 -0.0869 -0.0332 0.089 -0.0017 -0.0087 0.0964 0.0099 0.029 -1.7883 1.7157 30.8447 35 8.4653 7.1648 -3.3145 9.0199 -3.8648 9.258 -0.028 -0.0598 0.0833 -0.3745 0.7347 1.0456 -0.2393 -0.4788 -0.7067 0.074 -0.0349 -0.079 0.3035 0.2813 0.3736 -22.5743 -4.5098 28.2878 36 5.2781 9.4873 -4.434 9.7567 -0.6017 18.3707 -0.4885 0.2967 0.3447 -0.977 0.3955 0.8584 -0.4665 0.2602 0.093 0.1999 -0.1384 -0.2797 0.3667 0.3927 0.7237 -30.5184 -13.4702 29.3516 37 3.8116 3.8879 0.2046 9.3194 -0.165 1.2934 0.0495 -0.0185 -0.1752 -0.3629 0.0065 0.1555 0.2133 -0.1504 -0.056 0.1678 -0.0646 -0.1182 0.2218 0.1068 0.176 -22.5046 -15.5087 21.2729 38 3.9615 6.0333 3.9706 10.4904 4.4295 5.5802 -0.1138 -0.1337 0.3673 -0.1489 -0.0431 0.6485 -0.1674 -0.2347 0.1569 0.0803 0.0299 0.0017 0.1171 -0.0301 0.1612 -9.5283 9.3556 24.4498 39 2.5742 -0.143 1.1698 0.2901 -0.426 3.3362 0.103 0.1011 0.031 0.0018 0.0488 0.0458 -0.1195 0.0349 -0.1518 0.1297 0.0236 -0.0046 0.0595 -0.0158 0.0454 -3.2592 14.319 20.8899 40 0.6999 -1.1752 2.0341 2.2415 -3.4553 14.6873 0.0567 -0.1881 -0.078 -0.0518 0.3645 0.1478 0.3826 -0.1756 -0.4212 0.1227 0.0108 -0.0223 0.1521 0.0135 0.1456 -12.6934 10.9462 19.5307
Refinement TLS group Show large table (5 x 40) Hide large table ID Refine-ID Refine TLS-ID Auth asym-ID Auth seq-ID 1 X-RAY DIFFRACTION 1 A49 - 71 2 X-RAY DIFFRACTION 2 A72 - 80 3 X-RAY DIFFRACTION 3 A81 - 96 4 X-RAY DIFFRACTION 4 A97 - 109 5 X-RAY DIFFRACTION 5 A110 - 141 6 X-RAY DIFFRACTION 6 A142 - 150 7 X-RAY DIFFRACTION 7 A151 - 167 8 X-RAY DIFFRACTION 8 A168 - 172 9 X-RAY DIFFRACTION 9 A173 - 199 10 X-RAY DIFFRACTION 10 A200 - 204 11 X-RAY DIFFRACTION 11 A205 - 214 12 X-RAY DIFFRACTION 12 A215 - 234 13 X-RAY DIFFRACTION 13 A235 - 271 14 X-RAY DIFFRACTION 14 A272 - 278 15 X-RAY DIFFRACTION 15 A279 - 292 16 X-RAY DIFFRACTION 16 A293 - 302 17 X-RAY DIFFRACTION 17 A303 - 313 18 X-RAY DIFFRACTION 18 A314 - 320 19 X-RAY DIFFRACTION 19 A321 - 329 20 X-RAY DIFFRACTION 20 A330 - 343 21 X-RAY DIFFRACTION 21 B52 - 71 22 X-RAY DIFFRACTION 22 B72 - 88 23 X-RAY DIFFRACTION 23 B89 - 94 24 X-RAY DIFFRACTION 24 B95 - 103 25 X-RAY DIFFRACTION 25 B104 - 113 26 X-RAY DIFFRACTION 26 B114 - 130 27 X-RAY DIFFRACTION 27 B131 - 143 28 X-RAY DIFFRACTION 28 B144 - 161 29 X-RAY DIFFRACTION 29 B162 - 179 30 X-RAY DIFFRACTION 30 B180 - 202 31 X-RAY DIFFRACTION 31 B203 - 209 32 X-RAY DIFFRACTION 32 B210 - 215 33 X-RAY DIFFRACTION 33 B216 - 234 34 X-RAY DIFFRACTION 34 B235 - 281 35 X-RAY DIFFRACTION 35 B282 - 292 36 X-RAY DIFFRACTION 36 B293 - 297 37 X-RAY DIFFRACTION 37 B304 - 314 38 X-RAY DIFFRACTION 38 B315 - 322 39 X-RAY DIFFRACTION 39 B323 - 336 40 X-RAY DIFFRACTION 40 B337 - 343