Software Name Version Classification NB DENZOdata reductionShow SCALEPACKdata scalingShow REFMACrefmac_5.5.0054refinementShow 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 : 1.7→27.62 Å / Cor.coef. Fo :Fc : 0.956 / Cor.coef. Fo :Fc free : 0.936 / WRfactor Rfree : 0.242 / WRfactor Rwork : 0.203 / SU B : 4.705 / SU ML : 0.071 / TLS residual ADP flag : LIKELY RESIDUAL / Cross valid method : THROUGHOUT / σ(F) : 0 / ESU R : 0.112 / ESU R Free : 0.112 / Stereochemistry target values : MAXIMUM LIKELIHOODDetails : HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : RESIDUAL ONLYRfactor Num. reflection % reflection Selection details Rfree 0.232 978 5.2 % RANDOM Rwork 0.194 - - - obs 0.196 18952 99.35 % -
Solvent computation Ion probe radii : 0.8 Å / Shrinkage radii : 0.8 Å / VDW probe radii : 1.2 Å / Solvent model : MASKDisplacement parameters Biso mean : 16.861 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 : 1.7→27.62 ÅProtein Nucleic acid Ligand Solvent Total Num. atoms 1245 0 0 130 1375
Refine LS restraints Refine-ID Type Dev ideal Dev ideal target Number X-RAY DIFFRACTION r_bond_refined_d0.011 0.022 1288 X-RAY DIFFRACTION r_angle_refined_deg1.198 1.968 1761 X-RAY DIFFRACTION r_dihedral_angle_1_deg5.361 5 166 X-RAY DIFFRACTION r_dihedral_angle_2_deg36.422 24.423 52 X-RAY DIFFRACTION r_dihedral_angle_3_deg13.366 15 210 X-RAY DIFFRACTION r_dihedral_angle_4_deg15.427 15 6 X-RAY DIFFRACTION r_chiral_restr0.08 0.2 202 X-RAY DIFFRACTION r_gen_planes_refined0.007 0.021 970 X-RAY DIFFRACTION r_mcbond_it0.555 1.5 812 X-RAY DIFFRACTION r_mcangle_it0.981 2 1319 X-RAY DIFFRACTION r_scbond_it2.098 3 476 X-RAY DIFFRACTION r_scangle_it2.79 4.5 439
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 (%)1.7-1.744 0.247 76 0.225 1292 1372 99.708 1.744-1.792 0.283 64 0.21 1274 1340 99.851 1.792-1.843 0.249 68 0.197 1230 1298 100 1.843-1.9 0.244 75 0.187 1201 1276 100 1.9-1.962 0.23 68 0.185 1170 1239 99.919 1.962-2.03 0.212 56 0.183 1147 1203 100 2.03-2.106 0.191 66 0.186 1070 1136 100 2.106-2.192 0.229 62 0.174 1063 1125 100 2.192-2.289 0.217 46 0.183 1032 1078 100 2.289-2.4 0.224 55 0.176 970 1025 100 2.4-2.528 0.243 61 0.192 928 989 100 2.528-2.68 0.264 40 0.209 891 931 100 2.68-2.863 0.234 37 0.225 842 879 100 2.863-3.09 0.241 40 0.217 787 828 99.879 3.09-3.381 0.193 34 0.202 728 766 99.478 3.381-3.773 0.284 42 0.179 647 701 98.288 3.773-4.343 0.238 31 0.161 575 628 96.497 4.343-5.286 0.179 28 0.179 496 545 96.147 5.286-7.343 0.305 16 0.224 413 434 98.848 7.343-27.618 0.217 13 0.248 218 283 81.625
Refinement TLS params. Method : refined / Refine-ID : X-RAY DIFFRACTION
Show large table (25 x 20) 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 5.809 -2.4132 -1.9392 4.5765 -3.6906 9.3625 -0.1137 -0.1291 0.3123 0.3813 0.2239 0.3816 -0.3546 -0.5064 -0.1102 0.1532 0.0333 0.0342 0.1765 0.006 0.2531 7.6181 39.394 44.258 2 8.3388 -3.3735 -1.5368 3.9794 0.0883 0.3923 0.0458 0.1783 -0.0395 -0.0379 -0.0135 0.2275 -0.0094 -0.0494 -0.0323 0.1372 0.0607 -0.0188 0.1481 0.005 0.1759 11.5695 37.4508 36.8415 3 4.3787 -4.5501 -1.7443 8.8933 3.0204 12.4362 0.0565 0.3103 -0.0735 -0.3087 -0.0154 -0.0401 -0.0232 0.077 -0.0411 0.1436 -0.0109 0.0031 0.1555 -0.0042 0.1488 17.5749 34.3653 31.827 4 1.1441 -1.2748 -0.3852 1.4335 0.2967 5.4506 -0.0285 -0.0728 0.0018 -0.0146 0.0509 0.0202 -0.6719 0.1137 -0.0224 0.2488 -0.0272 -0.0285 0.1711 0.0166 0.148 21.2793 30.344 16.8436 5 4.1712 1.0989 -2.0876 1.9605 0.777 7.3833 0.3732 0.0639 0.4274 -0.1807 -0.2057 0.217 -1.1592 -0.581 -0.1675 0.2398 0.0833 -0.0465 0.1275 0.0064 0.15 17.1269 30.6223 12.7177 6 4.1242 -0.1039 -1.07 0.8796 0.7779 3.3192 0.0041 -0.0205 0.023 -0.0715 -0.0584 0.102 0.0131 -0.4612 0.0543 0.125 -0.0116 -0.014 0.159 -0.0144 0.1404 16.4572 19.2342 17.9369 7 1.2977 1.3983 0.2395 1.5293 0.317 0.2127 -0.0192 0.119 -0.0989 0.0596 0.0946 -0.1199 0.1963 0.0038 -0.0754 0.2423 -0.0023 -0.0234 0.1234 -0.0184 0.149 29.6761 11.8332 12.0393 8 1.8855 0.1836 -1.2106 0.6993 0.9792 3.1759 -0.0737 0.0043 -0.1233 0.1344 -0.0207 0.1213 0.3887 -0.2239 0.0944 0.1758 -0.0818 0.0274 0.1311 -0.0068 0.1919 17.0227 8.3878 12.2079 9 2.9159 -4.3897 3.9138 8.0257 -5.1282 5.7267 0.0639 -0.053 -0.2019 -0.1303 0.0776 0.3632 0.0783 -0.1887 -0.1415 0.0676 -0.0919 0.0083 0.322 -0.0418 0.284 6.3838 13.1608 12.3335 10 4.254 0.6344 1.2433 0.7146 0.2609 1.6504 0.0526 -0.1204 0.0022 0.0024 -0.0444 0.0653 -0.0406 -0.1682 -0.0082 0.1157 0.0182 -0.0124 0.1277 -0.0079 0.1433 23.4125 20.7014 14.3156 11 7.3442 -2.8309 -0.5439 7.2665 -3.1387 5.2864 -0.0488 0.0167 0.1663 0.0563 0.1781 -0.0783 -0.2299 0.2619 -0.1293 0.0833 -0.0132 -0.0248 0.1278 -0.0246 0.1472 39.4922 24.2429 18.3719 12 4.6688 -1.0044 3.3521 1.5472 -0.8831 2.4667 -0.1353 0.1869 0.1644 -0.0162 0.0545 -0.0876 -0.0577 0.1964 0.0808 0.0976 0.0314 -0.0009 0.1844 -0.0242 0.145 39.6039 18.844 11.2843 13 8.1656 -0.3054 -0.587 5.9088 0.9424 5.2778 -0.0791 0.4168 -0.004 -0.4051 0.0186 0.0751 -0.1229 0.1024 0.0605 0.1122 -0.0105 -0.0164 0.1173 -0.0021 0.1077 28.1112 19.6967 2.8761 14 2.8579 3.0583 0.9843 5.0898 -0.1538 1.1413 0.0004 -0.0422 -0.013 -0.0708 -0.0583 -0.1047 0.0538 -0.0128 0.0579 0.1265 -0.011 0.0009 0.1249 -0.0236 0.1513 23.4523 13.0298 4.3886 15 0.7322 1.5723 0.1708 3.684 1.0067 2.2978 -0.1222 0.0193 0.1431 -0.3213 -0.051 0.2807 -0.0986 -0.3433 0.1732 0.1272 0.0261 -0.0248 0.148 -0.0169 0.1312 20.0298 21.5848 9.2333 16 4.767 -0.5965 -3.5398 3.8504 -3.9521 9.239 0.0376 -0.15 0.2321 0.1847 -0.0106 -0.1335 -0.3923 0.339 -0.027 0.1369 -0.0127 -0.0068 0.1284 -0.0076 0.1356 29.4542 26.8037 21.7833 17 1.9484 0.8399 -0.2578 0.438 0.2848 2.4025 -0.0262 -0.0099 0.0677 0.0472 -0.0276 0.055 0.1367 -0.1488 0.0538 0.1453 0.0064 0.01 0.1271 -0.0054 0.1413 22.07 18.9048 23.417 18 6.4363 -4.5725 -0.8657 8.3876 0.9428 3.8019 0.0424 0.1807 -0.1316 -0.101 -0.1469 0.372 -0.0027 -0.345 0.1046 0.1371 -0.0177 -0.0071 0.1793 -0.0144 0.1354 14.308 19.1485 27.3479 19 6.841 -0.2233 5.0013 3.6247 2.2203 5.2541 0.4672 -0.2941 -0.3747 0.1982 -0.1466 -0.0819 0.5729 -0.2961 -0.3206 0.3083 -0.0479 0.0667 0.1147 0.0033 0.1165 19.9676 7.7059 21.5135 20 5.1563 -0.5346 -2.3344 5.3496 1.6173 7.2391 0.0965 -0.1837 0.1019 0.0697 -0.1061 0.4473 -0.1535 -0.5355 0.0097 0.1952 -0.0517 0.0161 0.2088 -0.0141 0.1963 9.9842 10.2439 23.0655
Refinement TLS group Show large table (5 x 20) Hide large table ID Refine-ID Refine TLS-ID Auth asym-ID Auth seq-ID 1 X-RAY DIFFRACTION 1 A27 - 32 2 X-RAY DIFFRACTION 2 A33 - 37 3 X-RAY DIFFRACTION 3 A38 - 43 4 X-RAY DIFFRACTION 4 A44 - 49 5 X-RAY DIFFRACTION 5 A50 - 61 6 X-RAY DIFFRACTION 6 A62 - 69 7 X-RAY DIFFRACTION 7 A70 - 78 8 X-RAY DIFFRACTION 8 A79 - 87 9 X-RAY DIFFRACTION 9 A88 - 92 10 X-RAY DIFFRACTION 10 A93 - 104 11 X-RAY DIFFRACTION 11 A105 - 113 12 X-RAY DIFFRACTION 12 A114 - 123 13 X-RAY DIFFRACTION 13 A124 - 128 14 X-RAY DIFFRACTION 14 A129 - 134 15 X-RAY DIFFRACTION 15 A135 - 143 16 X-RAY DIFFRACTION 16 A144 - 149 17 X-RAY DIFFRACTION 17 A150 - 164 18 X-RAY DIFFRACTION 18 A165 - 171 19 X-RAY DIFFRACTION 19 A172 - 178 20 X-RAY DIFFRACTION 20 A179 - 187