Software Name Version Classification XSCALEdata scaling PHASER2.7.17phasing PHENIXdev_2499refinement PDB_EXTRACT3.22 data extraction XDSdata reduction ARPmodel building
Refinement Method to determine structure : SAD / Resolution : 2→35.725 Å / SU ML : 0.25 / Cross valid method : FREE R-VALUE / σ(F) : 1.35 / Phase error : 26.81 Rfactor Num. reflection % reflection Rfree 0.2607 1423 10.64 % Rwork 0.1857 - - obs 0.1935 13372 99.82 %
Solvent computation Shrinkage radii : 0.9 Å / VDW probe radii : 1.11 ÅDisplacement parameters Biso max : 96.67 Å2 / Biso mean : 45.6687 Å2 / Biso min : 16.45 Å2 Refinement step Cycle : final / Resolution : 2→35.725 ÅProtein Nucleic acid Ligand Solvent Total Num. atoms 1463 0 6 104 1573 Biso mean - - 55.3 45.29 - Num. residues - - - - 186
Refine LS restraints Refine-ID Type Dev ideal Number X-RAY DIFFRACTION f_bond_d0.007 1518 X-RAY DIFFRACTION f_angle_d0.784 2068 X-RAY DIFFRACTION f_chiral_restr0.054 222 X-RAY DIFFRACTION f_plane_restr0.006 271 X-RAY DIFFRACTION f_dihedral_angle_d10.252 907
LS refinement shell Refine-ID : X-RAY DIFFRACTION / Rfactor Rfree error : 0 / Total num. of bins used : 10 / % reflection obs : 100 %
Resolution (Å)Rfactor Rfree Num. reflection Rfree Rfactor Rwork Num. reflection Rwork Num. reflection all 2.0002-2.0716 0.3229 122 0.2477 1185 1307 2.0716-2.1546 0.3387 144 0.2303 1165 1309 2.1546-2.2526 0.3211 124 0.2254 1173 1297 2.2526-2.3714 0.2836 139 0.2024 1176 1315 2.3714-2.5199 0.3079 158 0.2103 1169 1327 2.5199-2.7144 0.2623 149 0.2056 1174 1323 2.7144-2.9874 0.2948 151 0.1994 1181 1332 2.9874-3.4194 0.2731 149 0.1885 1202 1351 3.4194-4.307 0.23 133 0.1573 1227 1360 4.307-35.7304 0.2212 154 0.1667 1297 1451
Refinement TLS params. Method : refined / Refine-ID : X-RAY DIFFRACTION
Show large table (25 x 16) 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 7.3683 -4.8389 2.9922 6.3893 -2.8443 7.2092 0.3455 1.0177 0.355 -0.6324 -0.6939 -1.2955 -0.1118 0.3255 0.4342 0.6773 0.0572 0.1916 0.4251 0.0553 0.378 36.6091 -1.2602 1.3407 2 0.1576 0.3975 0.759 0.8091 1.5418 2.8243 -0.2133 0.8 0.3394 -0.9436 -0.1573 0.5991 -0.9104 -1.4543 -0.4428 1.1382 0.4817 0.0723 0.9176 0.2305 -0.484 25.4879 9.641 4.2387 3 4.7022 2.4598 5.2309 6.3392 3.518 5.9199 0.3515 1.3915 -0.3646 -0.8891 0.4483 -1.9133 -0.2468 1.3781 -0.8634 0.8475 0.0683 0.431 0.7239 0.0556 0.6252 43.6497 0.2388 1.4436 4 2.8226 1.309 2.7123 6.84 1.0225 2.7901 -0.6205 0.5741 -0.3905 -0.6379 0.9235 0.3399 -0.9745 0.5628 -0.2621 0.5348 -0.0828 0.091 0.543 0.1223 0.5954 42.4083 6.7078 6.7612 5 2.4913 0.4411 2.1165 1.8263 1.4842 2.6783 -0.6015 -0.3537 1.6674 -0.757 -0.1659 -0.4008 -1.8194 -0.566 0.5827 0.6391 0.0317 -0.0617 0.3388 -0.0671 0.7207 37.8533 12.9361 10.4728 6 2.7906 0.821 3.564 2.56 -1.4196 7.2645 0.1145 -0.4485 -0.7132 0.2167 -0.2819 -0.3452 0.6666 0.2447 0.1862 0.3804 0.0004 0.0304 0.3218 0.0333 0.3335 33.9131 -1.2781 14.0387 7 4.9903 4.6286 4.305 4.3992 4.1606 3.9986 -0.021 -0.512 -1.1197 -0.4715 -0.3171 -1.1563 1.1119 0.6834 0.3801 0.4774 0.1325 0.0844 0.4992 0.1373 0.4864 39.2494 -6.9715 6.5616 8 7.6773 -3.2687 -1.8745 9.2944 -2.4163 1.7766 0.21 -0.4924 0.3031 -0.0455 -0.1975 -0.7069 -0.2824 0.1178 0.0849 0.2734 -0.018 0.0276 0.3568 -0.0031 0.1851 31.1869 5.3004 11.9575 9 8.7972 -2.0586 -1.6242 5.6484 -5.0944 8.0602 0.1351 0.6279 -0.5668 -1.0312 -0.1732 0.6138 -0.3279 -1.3695 0.0412 0.4428 0.0707 -0.1091 0.4666 0.0024 0.2337 21.3171 3.7138 8.5408 10 1.8989 1.1324 1.3425 1.1274 1.9078 6.7289 0.4938 -0.648 -0.1029 1.2468 -0.0665 -0.3822 -0.144 0.3969 -0.1719 0.5507 -0.0539 -0.0909 0.3229 -0.0244 0.257 21.1731 1.5735 35.0754 11 1.174 -0.5489 -2.3383 8.2609 0.0293 5.5889 -0.4516 -0.259 0.0851 0.9813 0.0051 1.0753 0.5809 -1.0881 0.1591 0.4376 -0.0559 0.0834 0.4404 0.0106 0.2966 13.183 -1.2492 31.8379 12 1.2394 -0.1046 2.3282 4.4372 3.0639 7.2939 0.2073 -0.2092 -0.4338 1.7151 0.4022 -1.0499 0.9286 1.0832 -0.4387 0.8996 0.1204 -0.476 0.5313 -0.074 0.9033 32.2636 -4.9745 35.5953 13 3.622 3.452 -3.9859 3.5268 -3.9407 7.2423 0.3128 -0.6959 -0.4574 1.0409 -0.4667 -0.4954 0.529 0.2031 0.304 0.496 -0.0214 -0.0874 0.3088 0.0729 0.4011 24.2565 -8.23 30.0847 14 3.7841 -0.2067 -0.7175 6.4169 -1.5212 6.8502 -0.1495 0.0666 -0.2907 -0.3911 0.0779 -0.3052 0.3906 0.2067 0.0551 0.1578 -0.0056 -0.0053 0.1882 -0.0096 0.1757 21.3158 -0.8935 22.5582 15 6.9579 -1.4243 2.8557 5.9583 -1.279 7.254 0.0246 0.2571 0.0859 -0.0369 -0.1272 -0.3649 -0.0428 0.4166 0.0548 0.2804 -0.0371 0.0129 0.1834 0.0397 0.1815 20.9605 1.7389 25.7489 16 3.6562 1.3628 2.5822 7.1817 -2.3525 4.0293 -0.0902 -0.5344 0.7389 0.7478 -0.0222 1.3559 -0.5987 -1.4791 -0.3874 0.326 0.0797 0.1201 0.4404 0.0423 0.441 9.6071 7.4416 27.0986
Refinement TLS group Show large table (6 x 16) 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 148 through 158 )A148 - 158 2 X-RAY DIFFRACTION 2 chain 'A' and (resid 159 through 166 )A159 - 166 3 X-RAY DIFFRACTION 3 chain 'A' and (resid 167 through 177 )A167 - 177 4 X-RAY DIFFRACTION 4 chain 'A' and (resid 178 through 189 )A178 - 189 5 X-RAY DIFFRACTION 5 chain 'A' and (resid 190 through 197 )A190 - 197 6 X-RAY DIFFRACTION 6 chain 'A' and (resid 198 through 209 )A198 - 209 7 X-RAY DIFFRACTION 7 chain 'A' and (resid 210 through 216 )A210 - 216 8 X-RAY DIFFRACTION 8 chain 'A' and (resid 217 through 229 )A217 - 229 9 X-RAY DIFFRACTION 9 chain 'A' and (resid 230 through 239 )A230 - 239 10 X-RAY DIFFRACTION 10 chain 'B' and (resid 149 through 158 )B149 - 158 11 X-RAY DIFFRACTION 11 chain 'B' and (resid 159 through 171 )B159 - 171 12 X-RAY DIFFRACTION 12 chain 'B' and (resid 172 through 177 )B172 - 177 13 X-RAY DIFFRACTION 13 chain 'B' and (resid 178 through 189 )B