Software Name Version Classification XDSVersion May 1, 2016data reduction SCALA3.3.22data scaling PHASER2.6.1phasing PHENIX1.11.1-2575 refinement PDB_EXTRACT3.24 data extraction
Refinement Method to determine structure : MOLECULAR REPLACEMENTStarting model : 4Q9QResolution : 2.6→69.478 Å / SU ML : 0.42 / Cross valid method : THROUGHOUT / σ(F) : 1.35 / Phase error : 29.15 Rfactor Num. reflection % reflection Rfree 0.2625 1537 4.85 % Rwork 0.2136 - - obs 0.216 31694 99.53 %
Solvent computation Shrinkage radii : 0.9 Å / VDW probe radii : 1.11 ÅDisplacement parameters Biso max : 236.65 Å2 / Biso mean : 64.2259 Å2 / Biso min : 22.87 Å2 Refinement step Cycle : final / Resolution : 2.6→69.478 ÅProtein Nucleic acid Ligand Solvent Total Num. atoms 6646 0 0 81 6727 Biso mean - - - 46.03 - Num. residues - - - - 878
Refine LS restraints Refine-ID Type Dev ideal Number X-RAY DIFFRACTION f_bond_d0.004 6806 X-RAY DIFFRACTION f_angle_d0.675 9258 X-RAY DIFFRACTION f_chiral_restr0.043 1042 X-RAY DIFFRACTION f_plane_restr0.004 1182 X-RAY DIFFRACTION f_dihedral_angle_d15.438 2462
LS refinement shell Refine-ID : X-RAY DIFFRACTION / Rfactor Rfree error : 0 / Total num. of bins used : 11
Resolution (Å)Rfactor Rfree Num. reflection Rfree Rfactor Rwork Num. reflection Rwork Num. reflection all % reflection obs (%)2.6-2.684 0.3981 124 0.3091 2688 2812 99 2.684-2.7799 0.4177 130 0.3039 2652 2782 98 2.7799-2.8912 0.3478 120 0.3398 2680 2800 99 2.8912-3.0228 0.3929 142 0.3006 2708 2850 99 3.0228-3.1821 0.3488 149 0.282 2690 2839 100 3.1821-3.3815 0.3366 116 0.2714 2745 2861 100 3.3815-3.6426 0.3046 161 0.2415 2713 2874 100 3.6426-4.0091 0.2964 148 0.2096 2722 2870 100 4.0091-4.5891 0.1922 141 0.1576 2775 2916 100 4.5891-5.7814 0.1928 156 0.1529 2809 2965 100 5.7814-69.503 0.1923 150 0.1746 2975 3125 100
Refinement TLS params. Method : refined / Refine-ID : X-RAY DIFFRACTION
Show large table (25 x 19) 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 4.0748 -0.1983 -0.0489 4.5127 0.3404 2.5204 0.0376 0.4363 -0.649 -0.2464 -0.3871 0.7629 0.1334 -0.7728 0.3023 0.349 -0.0223 0.0538 0.6523 -0.1647 0.5827 8.8411 -1.6482 -17.317 2 3.6133 -2.2638 0.8121 3.8172 -1.9257 3.3956 -0.4594 0.6263 -1.5407 0.1623 -0.1234 -0.1633 0.203 0.3341 0.4521 0.6812 -0.0528 0.3452 0.5475 -0.1308 1.2423 29.9315 -26.5722 -14.1921 3 4.0013 -0.9955 0.8685 3.5319 0.7542 3.5316 -0.0124 -0.3622 -0.224 0.4421 -0.3717 0.9714 0.6047 -0.579 0.3668 0.5365 -0.0672 0.2475 0.4954 -0.1343 0.8602 30.1326 -22.2258 -10.2785 4 8.2158 -0.5915 5.2533 4.3862 -3.1574 8.6064 0.9833 -0.2675 -2.1926 -0.0797 -0.684 0.1687 1.7781 0.4146 -0.2134 0.9886 0.0155 0.2595 0.7061 0.1048 1.1709 29.0488 -32.3121 -7.125 5 4.191 -1.0006 -1.2296 3.3998 0.1726 2.7089 -0.0161 0.0873 -0.1219 -0.1926 -0.0801 0.0753 -0.138 -0.0836 0.0862 0.2937 0.0227 0.0587 0.3863 -0.0102 0.2331 26.4359 10.4783 -18.8976 6 0.9245 -1.6522 0.3755 4.3146 -0.7352 1.2576 0.0236 0.4314 -0.6661 0.1352 -0.3278 -0.1622 0.1805 -0.2896 0.3421 0.4886 0.063 0.2819 0.4932 -0.0171 0.7756 39.3737 -19.9563 -15.8977 7 0.6631 1.0424 1.0211 2.0311 -0.1988 2.0589 -0.1876 0.6463 -0.481 -0.886 -0.0594 -0.3778 0.2643 0.2853 0.2693 0.6127 0.0135 0.3082 0.5682 -0.0185 0.8187 42.5745 -20.6374 -20.7818 8 0.6085 -0.8549 0.6705 6.0368 1.4765 2.4847 -0.2088 0.3448 -0.4686 -0.2247 -0.248 0.2454 0.3954 0.3401 0.4508 0.4551 0.0812 0.2502 0.7149 0.0684 0.7245 40.0987 -17.8242 -20.5302 9 1.9995 -1.7239 0.0035 1.5289 0.3791 2.1841 -0.3584 0.1638 -1.045 -1.3971 -0.1777 -0.3505 0.4838 0.3689 0.3183 0.8385 0.1452 0.3472 0.6325 -0.0492 1.0407 41.3383 -33.0471 -22.7883 10 3.8173 1.84 1.9656 9.1167 3.9623 3.0081 0.2362 0.451 -0.3059 1.0262 -0.0119 -1.2655 0.4322 0.2475 -0.3007 0.6592 0.2684 0.3155 0.6873 0.1178 0.9233 49.7697 -27.1673 -17.6524 11 2.3329 -0.407 -0.7851 3.9781 0.5781 3.024 -0.1146 -0.2541 0.1733 0.0679 0.1638 -0.3651 -0.22 0.7423 -0.079 0.3034 -0.0368 -0.0398 0.5426 -0.0127 0.311 19.7873 38.2802 -14.7207 12 4.2855 -1.7467 0.5327 3.0682 1.7889 1.7234 -0.2059 0.4769 0.715 -0.4777 0.4951 -0.1468 -0.3795 1.1809 -0.2669 0.5424 -0.2206 -0.053 0.7445 -0.0384 0.3617 17.5153 46.3066 -17.7633 13 0.9926 -1.0514 -0.3942 1.1832 0.9197 2.8449 -0.1298 -0.1583 0.1134 0.0558 0.2994 -0.1379 -0.438 0.722 -0.0964 0.4082 -0.0418 -0.0634 0.552 -0.012 0.2701 13.0487 47.3305 -9.3631 14 8.9756 1.8009 -2.1871 7.4111 -1.0583 7.6275 0.4261 -0.87 1.3974 0.3831 0.0915 0.8591 -1.3515 -0.0182 -0.6068 0.8611 0.0347 -0.1437 0.4522 -0.0237 0.4905 -1.893 64.705 6.8007 15 4.2347 1.5802 1.2305 2.6238 0.6983 3.5294 -0.4741 0.3036 0.2794 -0.1592 0.3284 -0.0068 -0.5008 0.4191 0.0482 0.5195 -0.0534 -0.1109 0.3746 -0.0129 0.346 6.4261 58.2697 2.8878 16 0.0822 -0.3504 -0.1023 1.235 0.3475 0.0908 -0.199 -1.5056 1.6584 0.6351 -0.6608 1.0114 -2.8007 -0.9524 0.8313 2.0314 0.0635 -0.1222 1.3634 -0.8872 1.2442 -0.496 74.9622 16.9056 17 4.9624 -1.5601 -0.1186 2.4393 0.157 2.24 -0.0695 -0.2277 -0.0103 0.0942 0.067 0.0035 0.1976 0.1029 0.0209 0.3033 0.0071 -0.0653 0.274 0.0083 0.2429 -2.2392 34.6655 -19.6619 18 1.2762 0.2517 0.1038 3.1859 1.5655 3.1931 -0.2445 0.0109 0.6388 -0.3771 -0.0287 0.2843 -1.2231 -0.111 0.2668 0.7956 0.0837 -0.2181 0.4283 -0.033 0.5831 -4.8609 66.3884 -4.3879 19 8.1065 3.6905 -0.4686 8.3179 0.3467 2.2801 0.7121 -0.2141 1.0437 1.0947 -0.3699 0.3491 -0.7205 -0.1423 -0.3363 1.3176 0.2812 -0.2176 0.5554 -0.1555 0.8816 -11.2908 74.3864 0.2005
Refinement TLS group Show large table (6 x 19) 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 4 through 117 )A4 - 117 2 X-RAY DIFFRACTION 2 chain 'A' and (resid 118 through 142 )A118 - 142 3 X-RAY DIFFRACTION 3 chain 'A' and (resid 143 through 207 )A143 - 207 4 X-RAY DIFFRACTION 4 chain 'A' and (resid 208 through 228 )A208 - 228 5 X-RAY DIFFRACTION 5 chain 'B' and (resid 1 through 101 )B1 - 101 6 X-RAY DIFFRACTION 6 chain 'B' and (resid 102 through 128 )B102 - 128 7 X-RAY DIFFRACTION 7 chain 'B' and (resid 129 through 150 )B129 - 150 8 X-RAY DIFFRACTION 8 chain 'B' and (resid 151 through 174 )B151 - 174 9 X-RAY DIFFRACTION 9 chain 'B' and (resid 175 through 197 )B175 - 197 10 X-RAY DIFFRACTION 10 chain 'B' and (resid 198 through 214 )B198 - 214 11 X-RAY DIFFRACTION 11 chain 'H' and (resid 4 through 86 )H4 - 86 12 X-RAY DIFFRACTION 12 chain 'H' and (resid 87 through 102 )H87 - 102 13 X-RAY DIFFRACTION 13 chain 'H' and (resid 103 through 132 )H