Software Name Version Classification PHENIX1.21_5207: 000refinement CrysalisPro42.95adata scaling CrysalisPro42.95adata reduction PHASER1.21_5207: 000phasing
Refinement Method to determine structure : MOLECULAR REPLACEMENT / Resolution : 1.8→24.25 Å / SU ML : 0.21 / Cross valid method : FREE R-VALUE / σ(F) : 0.15 / Phase error : 22.61 / Stereochemistry target values : MLRfactor Num. reflection % reflection Rfree 0.2359 1982 4.84 % Rwork 0.1981 - - obs 0.1999 40960 98.84 %
Solvent computation Shrinkage radii : 0.9 Å / VDW probe radii : 1.1 Å / Solvent model : FLAT BULK SOLVENT MODELRefinement step Cycle : LAST / Resolution : 1.8→24.25 ÅProtein Nucleic acid Ligand Solvent Total Num. atoms 3592 0 348 202 4142
Refine LS restraints Refine-ID Type Dev ideal Number X-RAY DIFFRACTION f_bond_d0.003 4190 X-RAY DIFFRACTION f_angle_d0.659 5810 X-RAY DIFFRACTION f_dihedral_angle_d12.022 1644 X-RAY DIFFRACTION f_chiral_restr0.041 582 X-RAY DIFFRACTION f_plane_restr0.004 723
LS refinement shell Resolution (Å)Rfactor Rfree Num. reflection Rfree Rfactor Rwork Num. reflection Rwork Refine-ID % reflection obs (%)1.8-1.84 0.3298 138 0.2567 2683 X-RAY DIFFRACTION 97 1.85-1.89 0.2763 135 0.2468 2654 X-RAY DIFFRACTION 98 1.89-1.95 0.2867 143 0.2285 2779 X-RAY DIFFRACTION 99 1.95-2.01 0.2689 138 0.2187 2696 X-RAY DIFFRACTION 99 2.01-2.09 0.2422 141 0.2261 2778 X-RAY DIFFRACTION 99 2.09-2.17 0.2496 138 0.2049 2736 X-RAY DIFFRACTION 100 2.17-2.27 0.234 143 0.1958 2804 X-RAY DIFFRACTION 99 2.27-2.39 0.2531 138 0.1999 2739 X-RAY DIFFRACTION 99 2.39-2.54 0.2477 143 0.201 2796 X-RAY DIFFRACTION 99 2.54-2.73 0.2578 143 0.2044 2828 X-RAY DIFFRACTION 99 2.73-3.01 0.2589 142 0.2058 2797 X-RAY DIFFRACTION 99 3.01-3.44 0.2245 143 0.1962 2824 X-RAY DIFFRACTION 99 3.44-4.33 0.189 145 0.1641 2851 X-RAY DIFFRACTION 99 4.33-24.25 0.1953 152 0.1755 3013 X-RAY DIFFRACTION 98
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 0.5985 0.0016 -0.0847 1.6608 -0.1702 0.5668 0.1496 -0.0983 0.0611 0.3121 -0.0627 0.1216 -0.1908 0.0855 -0.0066 0.145 -0.053 0.0216 0.1131 0.0012 0.0942 12.3521 12.2054 60.5321 2 1.3678 -0.984 -0.8743 1.9128 0.0351 1.0715 0.0466 0.1196 0.1285 -0.2364 -0.0566 -0.0292 -0.0022 -0.2758 -0.0931 0.1275 0.0272 -0.0768 0.0804 -0.0079 0.1253 2.7053 -10.0561 28.3789 3 1.0194 0.0844 -1.0397 1.4141 -0.4683 1.4673 -0.0989 0.0051 0.0972 -0.1582 -0.0172 -0.1151 -0.4754 -0.3987 0.1141 0.1842 0.0329 -0.0539 0.1201 -0.0121 0.1111 2.3157 2.6788 42.264 4 5.2372 -1.7586 -2.2535 2.3898 1.9196 3.4339 0.0601 0.0951 0.3435 0.1052 0.0661 -0.1095 -0.1181 0.007 -0.0683 0.1063 -0.0156 -0.0207 0.1029 0.0298 0.0709 7.2952 -2.1119 27.5713 5 0.8821 0.4321 0.3482 1.5556 0.4992 2.2891 0.096 -0.0141 -0.0109 -0.0686 -0.014 0.0244 -0.0265 0.1087 -0.048 0.0507 0.02 -0.0201 0.0467 0.0146 0.0879 10.4154 -5.1108 37.1948 6 0.6558 -0.2998 0.1321 2.0084 -0.1942 1.3795 0.0436 -0.0131 -0.1695 -0.2367 0.0235 -0.2205 0.2525 0.0509 -0.0469 0.1485 0.0175 -0.0261 0.0665 0.0348 0.0913 10.7078 -14.6007 36.4486 7 0.9828 0.1953 0.2806 0.9729 0.6487 0.4672 0.1076 -0.1379 0.0258 0.1501 -0.0381 0.0703 -0.3675 -0.1587 0.1503 0.2531 -0.0173 0.0804 0.1618 -0.0061 0.095 2.8018 2.0407 82.2173 8 1.8597 0.6329 -0.3929 1.6136 0.4642 2.3972 0.0683 -0.1267 -0.2731 0.3474 -0.0394 -0.0942 0.2423 0.0009 0.0315 0.1768 -0.0284 0.0305 0.1436 0.029 0.127 5.1773 -7.8763 77.0205 9 1.022 -0.4681 -0.1148 0.7279 -0.1962 0.1331 -0.2837 -0.6358 0.3903 0.93 -0.0085 0.1698 0.179 -0.1533 -0.3836 0.4985 0.0376 -0.0466 0.3844 -0.1113 0.1557 15.1718 -4.3182 86.528 10 0.6375 0.2202 -0.4147 0.9874 -0.048 1.9819 0.1401 -0.1316 0.1038 0.1839 -0.0304 0.0272 -0.3509 0.0832 -0.0594 0.2075 -0.0205 0.0523 0.1311 0.0074 0.1109 9.8104 0.8985 71.7576 11 2.921 0.4795 1.1551 1.0385 -1.2913 2.7477 0.0568 -0.0164 -0.4634 -0.1898 0.0535 -0.1764 0.6056 -0.0117 -0.1121 0.2309 0.0693 -0.0008 0.1396 0.0185 0.1182 19.2447 -31.3233 49.3524 12 1.2495 -0.469 0.633 2.5204 -0.1301 1.1233 -0.0487 -0.1972 -0.1369 0.1912 0.084 0.0766 0.257 -0.0965 -0.0187 0.1969 0.0278 -0.0025 0.1461 0.0456 0.1194 17.0984 -25.7775 59.52 13 1.5666 -1.7985 -1.7098 2.0946 1.9632 1.8697 -0.4785 -0.0179 -0.5034 0.4003 -0.1302 0.6667 0.8428 -0.1185 0.1466 0.3436 -0.0343 0.0708 0.1221 0.0191 0.2489 7.0426 -35.3727 54.6921 14 0.6922 -0.2144 0.0961 1.8496 0.1292 2.0052 0.0101 0.0045 -0.0656 -0.1918 -0.0046 0.0642 0.2126 0.0206 0.0006 0.1179 0.0257 -0.0166 0.0831 0.0315 0.0923 12.0626 -20.5995 50.2681 15 1.482 -0.127 -0.4324 1.559 -0.8998 0.7048 0.079 -0.1021 0.1876 0.3439 -0.0624 -0.0125 -0.1092 0.0451 -0.0334 0.1411 -0.0638 0.0101 0.0936 -0.0076 0.1498 18.3506 19.6114 56.06 16 1.213 1.2271 2.1448 1.3462 2.0052 4.0728 -0.1923 -0.0811 0.4473 -0.367 0.0029 0.3938 -0.9421 0.0633 0.1386 0.2943 -0.0108 0.0861 0.0665 -0.0367 0.3179 7.4684 26.873 55.7653
Refinement TLS group Show large table (4 x 16) Hide large table ID Refine-ID Refine TLS-ID Selection details 1 X-RAY DIFFRACTION 1 chain 'D' and (resid 65 through 117 )2 X-RAY DIFFRACTION 2 chain 'A' and (resid 2 through 26 )3 X-RAY DIFFRACTION 3 chain 'A' and (resid 27 through 38 )4 X-RAY DIFFRACTION 4 chain 'A' and (resid 39 through 53 )5 X-RAY DIFFRACTION 5 chain 'A' and (resid 54 through 92 )6 X-RAY DIFFRACTION 6 chain 'A' and (resid 93 through 117 )7 X-RAY DIFFRACTION 7 chain 'B' and (resid 2 through 26 )8 X-RAY DIFFRACTION 8 chain 'B' and (resid 27 through 54 )9 X-RAY DIFFRACTION 9 chain 'B' and (resid 55 through 64 )10 X-RAY DIFFRACTION 10 chain 'B' and (resid 65 through 117 )11 X-RAY DIFFRACTION 11 chain 'C' and (resid 2 through 26 )12 X-RAY DIFFRACTION 12 chain 'C' and (resid 27 through 53 )13 X-RAY DIFFRACTION 13 chain 'C' and (resid 54 through 64 )14 X-RAY DIFFRACTION 14 chain 'C' and (resid 65 through 117 )15 X-RAY DIFFRACTION 15 chain 'D' and (resid 2 through 53 )16 X-RAY DIFFRACTION 16 chain 'D'