Software Name Version Classification HKL-3000data collection PHASERphasing PHENIX(phenix.refine: 1.7.3_928)refinement HKL-3000data reduction HKL-3000data scaling
Refinement Method to determine structure : MOLECULAR REPLACEMENT / Resolution : 1.888→19.596 Å / Occupancy max : 1 / Occupancy min : 0 / FOM work R set : 0.8347 / SU ML : 0.19 / σ(F) : 1.34 / Phase error : 22.82 / Stereochemistry target values : MLRfactor Num. reflection % reflection Rfree 0.2139 1318 5.05 % Rwork 0.1773 - - obs 0.1793 26116 96.53 % all - 26266 -
Solvent computation Shrinkage radii : 0.9 Å / VDW probe radii : 1.11 Å / Solvent model : FLAT BULK SOLVENT MODELDisplacement parameters Biso max : 96.04 Å2 / Biso mean : 28.294 Å2 / Biso min : 6.06 Å2 Baniso -1 Baniso -2 Baniso -3 1- 3.8755 Å2 -0 Å2 0 Å2 2- - -5.1182 Å2 -0 Å2 3- - - 1.2426 Å2
Refinement step Cycle : LAST / Resolution : 1.888→19.596 ÅProtein Nucleic acid Ligand Solvent Total Num. atoms 2233 0 32 302 2567
Refine LS restraints Refine-ID Type Dev ideal Number X-RAY DIFFRACTION f_bond_d0.007 2343 X-RAY DIFFRACTION f_angle_d1.103 3189 X-RAY DIFFRACTION f_dihedral_angle_d14.52 850 X-RAY DIFFRACTION f_chiral_restr0.073 341 X-RAY DIFFRACTION f_plane_restr0.005 414
LS refinement shell Refine-ID : X-RAY DIFFRACTION / Total num. of bins used : 9
Resolution (Å)Rfactor Rfree Num. reflection Rfree Rfactor Rwork Num. reflection Rwork Num. reflection all % reflection obs (%)1.8878-1.9634 0.2562 121 0.2134 2472 2593 88 1.9634-2.0526 0.2921 128 0.1965 2791 2919 98 2.0526-2.1607 0.2359 148 0.1809 2745 2893 98 2.1607-2.2959 0.2206 142 0.1842 2791 2933 99 2.2959-2.4728 0.2408 157 0.1915 2779 2936 98 2.4728-2.7211 0.2537 145 0.1905 2787 2932 98 2.7211-3.1135 0.2202 177 0.184 2793 2970 98 3.1135-3.9175 0.1926 147 0.1647 2804 2951 97 3.9175-19.5967 0.1764 153 0.1622 2836 2989 94
Refinement TLS params. Method : refined / Refine-ID : X-RAY DIFFRACTION
Show large table (25 x 18) 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 8.1552 -0.3737 -3.1112 2.5426 -0.0358 5.162 -0.4248 -0.3023 -0.3172 0.4616 0.0832 -0.4703 0.3325 0.2065 0.2921 0.2784 0.0274 -0.0652 0.1543 0.0177 0.2093 47.9964 45.2813 20.753 2 0.2425 0.4229 -0.1473 1.9112 0.4687 0.5385 0.1244 0.0046 -0.142 0.0736 0.0179 -0.1466 -0.1156 -0.0513 -0.1033 0.2381 0.0267 -0.051 0.1907 0.0446 0.2699 50.6207 55.7528 12.8461 3 7.4213 -1.1146 -3.2897 3.1288 -2.1296 7.2683 -0.0951 0.1836 -0.2339 -0.349 -0.0043 0.2452 0.3183 -0.3157 0.158 0.1876 -0.0245 -0.0318 0.1881 0.0033 0.1693 40.3304 45.949 9.9457 4 2.1823 -0.3415 -0.671 2.9608 -0.1836 2.1977 -0.0185 -0.0724 0.0276 0.7904 -0.0673 0.62 0.009 -0.3478 0.0346 0.2929 -0.0097 0.1028 0.2277 0.0196 0.231 33.7474 54.3847 23.2749 5 0.4351 -0.6799 -0.3817 1.1858 1.0426 1.8428 0.0976 -0.1074 -0.0063 0.7616 -0.0379 -0.2809 0.0938 -0.1224 -0.0963 0.44 -0.0142 -0.0169 0.1831 0.0168 0.1442 44.8278 44.8808 24.543 6 2.73 0.6939 -1.1806 1.8358 -0.476 2.6937 -0.0997 0.0057 0.1243 0.6507 -0.0227 -0.8213 0.1939 0.3661 0.1716 0.3551 0.0582 -0.1405 0.248 0.0035 0.3505 55.5235 48.9092 21.519 7 1.2444 0.3486 -0.8966 0.5996 -0.7657 5.204 -0.1033 0.0016 0.0773 0.5266 0.2592 -0.2878 0.1887 -0.0912 -0.0948 0.4079 0.0387 -0.054 0.1871 0.0035 0.2126 49.847 35.0875 17.1533 8 1.1227 0.62 -0.0012 3.0917 0.2293 1.7275 -0.1125 0.0976 -0.0097 -0.1686 0.2079 -0.3832 0.4848 -0.2242 -0.089 0.2524 0.0091 0.0024 0.1693 0.0293 0.1878 49.7094 41.7503 10.7884 9 1.3018 0.3554 -0.5424 1.8277 -1.1316 8.1301 -0.1605 0.085 0.2612 0.1514 0.0013 0.0756 -0.3423 0.3785 0.1877 0.1139 0.0013 -0.0168 0.1755 0.029 0.2476 49.2897 82.6944 1.2716 10 0.7359 0.337 0.297 0.6363 -0.2886 2.0063 -0.1048 0.0009 0.0701 -0.064 -0.1647 -0.1243 -0.0469 0.4512 0.2634 0.1792 -0.0055 -0.0065 0.2359 0.0836 0.2841 53.0374 79.2729 3.505 11 1.204 0.0313 0.2102 2.3939 -0.2492 2.6434 -0.0535 -0.1288 0.0827 0.2795 0.1175 -0.073 -0.2424 -0.1377 -0.0376 0.1219 0.0182 -0.0004 0.1603 0.038 0.1733 48.0213 72.8704 11.5779 12 4.8775 -3.2428 1.2557 3.1248 -0.5442 0.3829 -0.2271 0.191 0.3736 0.0657 0.1253 0.1318 -0.105 -0.1325 0.101 0.1268 -0.0038 0.0015 0.1993 0.0699 0.2684 38.9803 74.1963 1.522 13 2.564 0.8825 0.4918 1.599 1.236 2.9445 -0.2512 0.2997 0.2074 0.1994 -0.0549 -0.2021 0.128 0.371 0.2914 0.1232 0.0309 -0.0156 0.1416 0.0192 0.2213 50.9957 65.0141 5.9266 14 1.5123 -1.0569 0.4987 2.135 -0.5294 4.7273 0.0203 -0.0484 -0.1236 -0.0236 0.1324 -0.0483 0.1071 -0.0082 -0.138 0.0907 -0.0059 0.0053 0.1923 0.0378 0.1917 51.6966 71.7501 1.033 15 1.6574 -0.5211 -0.185 1.7128 -2.3561 3.7575 -0.0813 0.2233 0.1535 -0.1533 0.1943 0.0198 0.1138 -0.4788 -0.1409 0.1464 -0.0415 -0.0251 0.214 0.0548 0.2565 43.7186 77.8613 -2.771 16 5.2882 -0.5904 0.0129 5.8408 0.6508 4.5534 -0.1192 -0.3449 0.1775 0.0554 0.1219 0.688 -0.0918 -0.5265 0.0071 0.1405 0.0062 0.0177 0.2328 0.0426 0.2535 39.2641 66.8932 9.8149 17 9.0045 3.2732 -0.3867 3.6365 -2.9485 3.2417 0.0201 -0.6085 0.4753 0.1722 -0.1436 0.4621 -0.2191 -0.1926 0.2765 0.2233 -0.0081 0.0059 0.2831 -0.0112 0.2682 41.4027 78.5368 12.416 18 7.842 -0.1026 0.6455 7.4714 2.8208 1.9719 -0.0781 0.7383 0.5762 -0.59 0.0599 0.0725 -0.4859 -0.4116 0.0183 0.197 -0.0276 -0.0423 0.3112 0.1068 0.3168 44.0778 85.4528 -7.5465
Refinement TLS group Show large table (4 x 18) Hide large table ID Refine-ID Refine TLS-ID Selection details 1 X-RAY DIFFRACTION 1 chain 'A' and (resseq 1:12)2 X-RAY DIFFRACTION 2 chain 'A' and (resseq 13:24)3 X-RAY DIFFRACTION 3 chain 'A' and (resseq 25:35)4 X-RAY DIFFRACTION 4 chain 'A' and (resseq 36:96)5 X-RAY DIFFRACTION 5 chain 'A' and (resseq 97:115)6 X-RAY DIFFRACTION 6 chain 'A' and (resseq 116:129)7 X-RAY DIFFRACTION 7 chain 'A' and (resseq 130:141)8 X-RAY DIFFRACTION 8 chain 'A' and (resseq 142:159)9 X-RAY DIFFRACTION 9 chain 'B' and (resseq 1:17)10 X-RAY DIFFRACTION 10 chain 'B' and (resseq 18:24)11 X-RAY DIFFRACTION 11 chain 'B' and (resseq 25:39)12 X-RAY DIFFRACTION 12 chain 'B' and (resseq 40:52)13 X-RAY DIFFRACTION 13 chain 'B' and (resseq 53:60)14 X-RAY DIFFRACTION 14 chain 'B' and (resseq 61:83)15 X-RAY DIFFRACTION 15 chain 'B' and (resseq 84:99)16 X-RAY DIFFRACTION 16 chain 'B' and (resseq 100:113)17 X-RAY DIFFRACTION 17 chain 'B' and (resseq 114:120)18 X-RAY DIFFRACTION 18 chain 'B' and (