Software Name Version Classification NB SCALEPACKdata scalingShow PHENIX1.8_1069refinementShow PDB_EXTRACT3.11 data extractionShow CBASSdata collection HKL-3000data reduction SOLVEphasing
Refinement Method to determine structure : SAD / Resolution : 1.45→27.787 Å / Occupancy max : 1 / Occupancy min : 0.04 / FOM work R set : 0.9082 / SU ML : 0.11 / σ(F) : 1.35 / Phase error : 15.71 / Stereochemistry target values : MLRfactor Num. reflection % reflection Selection details Rfree 0.1672 8550 5 % RANDOM Rwork 0.1496 - - - obs 0.1505 170860 98.05 % - all - 170863 - -
Solvent computation Shrinkage radii : 0.9 Å / VDW probe radii : 1.11 Å / Solvent model : FLAT BULK SOLVENT MODELDisplacement parameters Biso max : 78.05 Å2 / Biso mean : 16.9524 Å2 / Biso min : 3.37 Å2 Refinement step Cycle : LAST / Resolution : 1.45→27.787 ÅProtein Nucleic acid Ligand Solvent Total Num. atoms 7632 0 147 941 8720
Refine LS restraints Refine-ID Type Dev ideal Number X-RAY DIFFRACTION f_bond_d0.007 8174 X-RAY DIFFRACTION f_angle_d1.161 11174 X-RAY DIFFRACTION f_chiral_restr0.074 1348 X-RAY DIFFRACTION f_plane_restr0.006 1441 X-RAY DIFFRACTION f_dihedral_angle_d12.788 3091
LS refinement shell Refine-ID : X-RAY DIFFRACTION / Total num. of bins used : 30
Show large table (7 x 30) Hide large table Resolution (Å)Rfactor Rfree Num. reflection Rfree Rfactor Rwork Num. reflection Rwork Num. reflection all % reflection obs (%)1.4499-1.4664 0.1984 254 0.1717 4938 5192 90 1.4664-1.4836 0.2069 278 0.172 5526 5804 99 1.4836-1.5017 0.1988 268 0.1678 5454 5722 100 1.5017-1.5207 0.1944 272 0.1723 5559 5831 100 1.5207-1.5407 0.1677 292 0.1612 5429 5721 100 1.5407-1.5618 0.1847 289 0.1524 5564 5853 100 1.5618-1.5841 0.1663 284 0.1476 5406 5690 100 1.5841-1.6078 0.1702 292 0.1479 5510 5802 100 1.6078-1.6329 0.1666 305 0.1456 5544 5849 100 1.6329-1.6597 0.1854 279 0.1429 5451 5730 100 1.6597-1.6883 0.1438 288 0.1446 5482 5770 100 1.6883-1.719 0.174 303 0.1506 5513 5816 100 1.719-1.752 0.1739 271 0.1518 5492 5763 100 1.752-1.7878 0.1573 309 0.1555 5465 5774 100 1.7878-1.8267 0.1685 283 0.1443 5507 5790 100 1.8267-1.8692 0.1718 301 0.1453 5506 5807 100 1.8692-1.9159 0.1632 287 0.1473 5540 5827 100 1.9159-1.9677 0.1604 294 0.1505 5440 5734 100 1.9677-2.0256 0.1795 307 0.1471 5493 5800 100 2.0256-2.0909 0.159 300 0.1403 5485 5785 100 2.0909-2.1656 0.1716 283 0.1443 5543 5826 100 2.1656-2.2523 0.1533 321 0.1367 5414 5735 99 2.2523-2.3547 0.1585 281 0.1385 5500 5781 99 2.3547-2.4788 0.1616 286 0.1424 5500 5786 99 2.4788-2.634 0.1672 292 0.1492 5453 5745 99 2.634-2.8372 0.1718 266 0.1415 5507 5773 99 2.8372-3.1224 0.1646 265 0.1445 5392 5657 97 3.1224-3.5734 0.1539 284 0.1424 5177 5461 94 3.5734-4.499 0.1485 281 0.1447 4947 5228 89 4.499-27.792 0.2036 235 0.1947 4573 4808 81
Refinement TLS params. Method : refined / Refine-ID : X-RAY DIFFRACTION
Show large table (25 x 22) 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 1.8128 0.8016 0.4166 0.5556 -0.157 1.5923 0.0622 -0.1774 -0.1686 0.2797 -0.0141 -0.3591 0.1594 0.063 -0.0271 0.1817 0.0189 -0.0746 0.1355 0.0435 0.1488 -15.5072 8.1468 1.2146 2 0.3541 -0.5102 -0.0399 1.0893 0.6961 1.0752 0.0928 -0.2641 -0.3076 0.5818 -0.0479 0.1089 0.35 -0.0617 -0.047 0.2863 -0.0223 -0.0434 0.1767 0.0647 0.1713 -25.9055 -1.2285 2.9006 3 0.5046 -0.0937 -0.2382 0.6191 0.1226 0.8286 0.0211 -0.0857 -0.0654 0.1325 -0.0029 -0.0253 0.0831 0.011 -0.0048 0.0686 -0.0041 -0.0155 0.0575 0.0151 0.0625 -28.4829 5.5564 -13.695 4 1.4692 -0.177 0.0051 0.9603 -0.3015 1.3856 -0.0094 0.1247 -0.1489 -0.0326 -0.0733 -0.1765 0.1285 0.2739 0.0505 0.0637 0.0106 -0.0104 0.0874 0.001 0.1109 -14.6099 14.7024 -19.0385 5 1.1508 0.744 1.1145 2.2372 1.9222 2.4777 0.0991 0.0363 -0.0162 -0.054 -0.1156 0.205 0.1694 -0.1764 0.0005 0.1558 0.0133 -0.0475 0.108 0.024 0.0916 -51.5235 24.847 -49.1496 6 1.3794 0.066 0.7857 2.5371 1.1603 2.1411 -0.2505 0.4674 0.3642 -0.7755 0.2557 -0.2136 -0.7042 0.1798 0.0745 0.3398 -0.0403 -0.0445 0.1699 0.0561 0.1891 -46.9906 40.8411 -50.3225 7 3.1919 0.5158 -0.3075 2.2032 -0.5581 1.0144 -0.0088 0.1245 0.4851 -0.0964 -0.0729 0.4177 -0.5066 -0.191 0.0436 0.2198 0.0486 -0.0498 0.1311 0.0081 0.1581 -52.9067 42.8058 -41.4998 8 0.812 0.1714 0.0978 0.6905 -0.0119 0.3697 -0.0244 0.0299 0.0669 -0.064 0.0034 0.0574 -0.0605 -0.0308 0.0156 0.0581 0.0062 0.0016 0.0457 0.0001 0.0435 -39.0018 35.0021 -33.0002 9 5.5029 1.4971 -3.0964 1.8653 -0.6673 3.5156 0.1158 0.7632 0.6503 -0.8004 -0.231 -0.412 0.0826 0.3151 0.1311 0.314 -0.0107 0.1075 0.3853 0.1032 0.3389 -19.8006 27.3192 -49.5486 10 1.7096 -0.3239 0.0522 0.7444 -0.1101 1.0549 0.0624 0.1071 -0.033 -0.1189 -0.0174 0.0267 -0.0011 -0.0057 -0.0333 0.0517 -0.0042 -0.0034 0.0189 -0.004 0.0276 -39.9646 20.4113 -40.0755 11 2.2376 -0.717 0.8058 2.3409 -0.9158 2.8709 -0.026 0.226 0.1156 -0.4419 -0.0374 0.2741 -0.1159 -0.0351 0.0437 0.1746 -0.0349 -0.0582 0.0979 -0.0212 0.1686 -51.699 6.1717 -44.954 12 2.1781 0.1749 0.8411 1.1848 0.0441 0.3518 0.0974 -0.1599 -0.3879 -0.0242 0.2756 0.2828 0.3477 -0.4492 -0.2841 0.1724 -0.0604 -0.0399 0.1523 0.0292 0.202 -52.4561 -7.6818 -37.3734 13 2.1772 -0.2335 -0.3839 4.3444 0.1345 4.2217 -0.0255 0.1329 -0.5052 -0.4196 -0.0805 -0.2768 0.5841 0.1744 0.0442 0.138 0 0.0282 0.1041 -0.04 0.1982 -41.3214 -8.6833 -40.0276 14 0.3509 -0.1524 0.5239 0.4238 -0.983 4.4217 0.0957 -0.0932 -0.0465 -0.0037 -0.0148 0.0747 0.3009 -0.1973 -0.1009 0.1133 -0.0351 0.0091 0.0825 0.02 0.098 -42.7545 -1.8062 -16.065 15 3.8268 0.5053 -2.6242 2.6048 -0.0543 6.2455 -0.0138 0.0757 -0.2811 -0.1449 -0.08 -0.122 0.4142 -0.1347 0.0398 0.0704 0.0017 -0.0072 0.0456 -0.0198 0.0957 -34.4233 -3.6072 -36.7077 16 0.5876 0.0376 0.066 0.8959 0.0702 0.7499 0.0219 -0.015 -0.0615 -0.0163 -0.0013 0.0308 0.0835 -0.0439 -0.0109 0.032 -0.0047 -0.0087 0.0328 0.0038 0.0431 -38.9413 7.9284 -28.3468 17 6.3376 -1.0937 -3.5434 4.7211 1.124 7.3564 -0.0242 -0.6695 -0.6847 0.766 -0.1917 0.5724 0.9827 -0.4069 0.197 0.306 -0.0829 0.0134 0.2112 0.0618 0.3334 -61.4054 5.0892 -15.8052 18 1.0116 0.0988 0.1779 1.0453 0.3452 0.8192 0.0086 -0.1201 -0.0277 0.0393 -0.0626 0.187 0.0311 -0.2112 0.0215 0.0329 -0.0026 -0.0011 0.0754 0.0053 0.0748 -51.059 15.4081 -27.8232 19 1.344 0.0618 0.7224 1.2198 0.1679 2.2594 -0.0078 -0.0929 0.0972 0.247 0.0139 -0.1823 -0.1256 0.094 -0.0069 0.1686 -0.0324 -0.0125 0.0994 -0.0258 0.1021 -18.363 43.3192 -5.8599 20 0.7054 0.0406 0.1874 0.8096 0.0194 0.5144 -0.0229 -0.0742 0.0776 0.0496 -0.0061 -0.029 -0.0744 0.0072 0.02 0.0607 0.0004 0.003 0.0497 -0.0064 0.0411 -29.2957 37.5211 -19.1636 21 0.9812 -0.9569 0.2876 1.7724 0.848 1.7258 -0.1973 -1.1363 0.6459 0.8664 -0.1738 0.9683 -0.115 -0.727 0.3399 0.3662 0.0659 0.055 0.5217 -0.1924 0.552 -48.6447 36.4117 -1.7276 22 1.7714 0.4957 -0.3316 0.8968 0.265 1.1046 0.0499 -0.1401 -0.0189 0.1617 -0.045 -0.0277 -0.0115 -0.0087 -0.001 0.0808 0.0003 -0.0081 0.0458 0.0153 0.0266 -28.6643 26.1674 -7.7745
Refinement TLS group Show large table (6 x 22) 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 -1 through 59 ) A0 2 X-RAY DIFFRACTION 2 chain 'A' and (resid 60 through 82 )A0 3 X-RAY DIFFRACTION 3 chain 'A' and (resid 83 through 186 )A0 4 X-RAY DIFFRACTION 4 chain 'A' and (resid 187 through 259 )A0 5 X-RAY DIFFRACTION 5 chain 'B' and (resid -1 through 31 ) B0 6 X-RAY DIFFRACTION 6 chain 'B' and (resid 32 through 59 )B0 7 X-RAY DIFFRACTION 7 chain 'B' and (resid 60 through 82 )B0 8 X-RAY DIFFRACTION 8 chain 'B' and (resid 83 through 186 )B0 9 X-RAY DIFFRACTION 9 chain 'B' and (resid 187 through 215 )B0 10 X-RAY DIFFRACTION 10 chain 'B' and (resid 216 through 259 )B0 11 X-RAY DIFFRACTION 11 chain 'C' and (resid -1 through 31 ) C0 12 X-RAY DIFFRACTION 12 chain 'C' and (resid 32 through 59 )C0 13 X-RAY DIFFRACTION 13 chain 'C' and (resid 60 through 82 )C0 14 X-RAY DIFFRACTION 14 chain 'C' and (resid 83 through 110 )C0 15 X-RAY DIFFRACTION 15 chain 'C' and (resid 111 through 127 )C0 16 X-RAY DIFFRACTION 16 chain 'C'