Software Name Version Classification ADSCQuantumdata collection PHASERphasing PHENIX(phenix.refine: 1.7.3_928)refinement HKL-2000data reduction HKL-2000data scaling
Refinement Method to determine structure : MOLECULAR REPLACEMENT / Resolution : 2.2→39.983 Å / SU ML : 0.3 / σ(F) : 1.33 / Phase error : 31.57 / Stereochemistry target values : MLRfactor Num. reflection % reflection Rfree 0.2492 1619 5.05 % Rwork 0.2012 - - obs 0.2037 32038 79.37 % all - 32047 -
Solvent computation Shrinkage radii : 0.9 Å / VDW probe radii : 1.11 Å / Solvent model : FLAT BULK SOLVENT MODELDisplacement parameters Baniso -1 Baniso -2 Baniso -3 1- 2.6852 Å2 0 Å2 -1.0303 Å2 2- - 2.4322 Å2 0 Å2 3- - - -12.312 Å2
Refinement step Cycle : LAST / Resolution : 2.2→39.983 ÅProtein Nucleic acid Ligand Solvent Total Num. atoms 2528 593 29 436 3586
Refine LS restraints Refine-ID Type Dev ideal Number X-RAY DIFFRACTION f_bond_d0.011 3286 X-RAY DIFFRACTION f_angle_d1.467 4562 X-RAY DIFFRACTION f_dihedral_angle_d20.969 1263 X-RAY DIFFRACTION f_chiral_restr0.088 499 X-RAY DIFFRACTION f_plane_restr0.006 482
LS refinement shell Resolution (Å)Rfactor Rfree Num. reflection Rfree Rfactor Rwork Num. reflection Rwork Refine-ID % reflection obs (%)2.2002-2.2649 0.3792 70 0.2214 1500 X-RAY DIFFRACTION 47 2.2649-2.338 0.3084 80 0.2261 1642 X-RAY DIFFRACTION 51 2.338-2.4216 0.2563 100 0.243 1823 X-RAY DIFFRACTION 57 2.4216-2.5185 0.299 104 0.2538 2044 X-RAY DIFFRACTION 64 2.5185-2.6331 0.3083 133 0.2702 2254 X-RAY DIFFRACTION 71 2.6331-2.7719 0.3347 117 0.2638 2495 X-RAY DIFFRACTION 79 2.7719-2.9455 0.3211 151 0.2669 2812 X-RAY DIFFRACTION 88 2.9455-3.1729 0.3075 165 0.256 3107 X-RAY DIFFRACTION 97 3.1729-3.492 0.2393 185 0.1938 3150 X-RAY DIFFRACTION 99 3.492-3.9969 0.2414 163 0.1681 3182 X-RAY DIFFRACTION 99 3.9969-5.0341 0.1837 178 0.1517 3168 X-RAY DIFFRACTION 99 5.0341-39.9894 0.1989 173 0.1647 3242 X-RAY DIFFRACTION 100
Refinement TLS params. Method : refined / Refine-ID : X-RAY DIFFRACTION
Show large table (25 x 27) 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 0.2614 -0.2711 -0.1232 0.684 -0.3097 0.5333 0.0589 0.3047 -0.9774 -0.4904 -0.6089 1.6537 0.1818 -0.5965 0.5491 0.5157 0.076 0.1122 0.5039 -0.2195 1.6645 26.212 -37.7691 -5.8623 2 4.3767 -0.5336 5.079 1.8461 -0.9465 5.9535 -0.2423 0.0844 1.541 0.0055 -0.0777 -0.5485 -0.4279 0.2248 0.3197 0.3587 0.006 0.0144 0.493 0.1846 1.5689 35.8889 -25.6965 2.5256 3 9.5574 2.2275 -3.3071 3.7469 1.2632 6.0087 0.2849 -0.0984 0.2875 0.3526 0.1544 -2.0897 0.151 0.9415 -0.4299 0.7354 0.032 -0.4836 0.979 0.1728 1.882 40.4155 -21.5948 12.2112 4 0.9985 -0.2587 1.1099 1.0198 -0.097 2.7281 -0.2167 -0.0772 0.1859 0.4528 0.0885 -0.4124 0.08 0.3403 0.0576 0.3514 0.044 -0.1915 0.3368 0.1858 1.0383 29.1152 -31.2825 8.6777 5 0.75 -1.0164 0.131 4.9236 -0.7843 1.2752 -0.0649 0.0055 -0.4124 -0.2257 -0.067 0.4742 0.2033 -0.0867 0.1038 0.4145 0.0494 0.0819 0.2393 0.0772 1.2179 19.5861 -43.2062 2.5118 6 1.9314 -3.649 -1.2331 7.3411 2.3948 0.7965 -0.7246 -0.2593 0.1843 1.8317 0.3642 -0.5153 0.1169 0.4719 0.3253 0.6727 0.0505 -0.1498 0.4169 0.2882 0.9972 17.4908 -30.8097 13.7263 7 3.1037 -2.9946 0.0346 5.1629 2.4439 7.3547 0.0186 -0.1475 -0.0022 0.316 0.2242 -1.1944 -0.0237 0.5571 -0.1852 0.2005 -0.0155 -0.0673 0.1877 0.1224 0.487 19.1989 -25.6525 5.5267 8 2.1335 -2.3111 -0.3306 4.1681 -0.1774 1.9943 0.4022 0.2818 -0.0371 -0.5563 -0.3234 0.0313 -0.1371 -0.1149 -0.0501 0.354 0.086 0.041 0.2787 -0.0622 1.0865 18.1875 -34.0418 -3.5006 9 5.9 -3.3419 2.5203 2.7588 0.8482 9.3492 -0.4444 -0.8567 -1.0213 1.4323 0.3579 0.9431 0.4513 -0.7626 0.0725 0.3797 -0.0302 0.0272 0.3258 0.132 0.2991 5.237 -22.9946 8.7414 10 1.8301 -0.5679 -0.7169 3.2249 -0.6986 1.2204 0.1039 -0.3612 0.6108 0.3614 -0.0433 -0.6802 -0.2576 0.071 -0.1282 0.3151 -0.0004 -0.0275 0.2505 -0.1649 0.2479 12.4253 3.9088 8.1469 11 1.275 0.6968 -0.2909 1.8261 -0.8274 1.2932 -0.0262 0.0288 0.1766 -0.0878 0.0369 -0.5396 -0.1297 0.2241 0.0291 0.1931 -0.0626 0.2385 0.1457 0.0774 0.8587 27.2027 0.8168 -3.0179 12 2.5745 0.6706 -1.7189 1.0104 0.9158 4.4967 -0.0621 0.4797 0.57 -0.6541 0.5696 0.5321 -0.8758 -0.4301 -0.5706 0.7649 -0.0222 0.2723 0.6145 0.4243 1 18.4471 11.0528 -17.9327 13 1.7307 0.5546 -1.2507 1.5397 -1.3089 3.7443 -0.1982 0.3773 -0.1054 -0.3143 0.1895 -0.0888 0.4111 -0.3422 0.1589 0.4738 0.0642 0.2509 0.4537 0.073 0.1729 16.9289 -9.2245 -12.5357 14 1.2769 0.1292 -0.1018 0.0293 0.156 1.6318 -0.2149 0.2078 0.2909 -0.4584 0.2263 0.0525 -0.434 0.2305 -0.0019 0.3674 -0.0674 0.2333 0.3115 0.3088 0.7154 21.1895 7.4756 -10.7311 15 0.0278 0.1654 -0.0093 0.9781 -0.0505 0.0028 0.2143 0.2818 0.6182 -0.1898 -0.0886 -0.5144 -0.153 0.1338 -0.0823 0.3329 0.0635 0.211 0.3503 0.0888 1.3057 34.6257 -3.0655 -6.22 16 4.4567 -5.423 4.5219 6.69 -5.6843 4.9515 -0.1303 0.3595 0.6429 0.2414 -0.0323 -2.2398 0.2143 1.0462 0.1635 0.3781 0.0606 -0.0434 0.3518 -0.0145 1.1624 31.7453 -12.3645 2.5048 17 1.6775 1.4057 -0.0936 3.2942 1.242 1.4968 0.1154 -0.7528 0.402 0.1994 -0.1916 0.1394 -0.2177 -0.0031 0.1223 0.3053 -0.031 -0.2856 0.3699 -0.1992 0.692 23.827 1.801 12.2872 18 2.309 0.3567 0.9649 2.4932 0.1077 2.1336 -0.0479 0.4007 0.63 -0.2493 0.0679 -0.2828 -0.2378 -0.0369 -0.0251 0.2464 0.0229 0.1388 0.1793 0.1062 0.287 9.3158 3.013 -3.8009 19 4.1279 0.4423 0.3667 3.8232 -0.2921 3.8284 0.0354 -0.0869 0.1596 0.0267 0.0351 0.0333 -0.1671 -0.0728 -0.0197 0.2118 0.0247 -0.0036 0.1503 -0.1413 0.104 7.0194 -0.9909 1.1568 20 9.3814 2.0851 3.8903 5.8843 -1.8331 4.854 -0.2058 -1.0793 1.4673 0.9438 -0.0575 0.5371 -1.4892 -1.0295 0.2904 0.8149 0.0807 0.06 0.6737 -0.3991 0.8633 0.1334 15.6468 8.9694 21 4.1791 0.4783 5.1857 4.779 0.746 9.7421 -0.6196 -1.1862 1.5273 1.1451 -0.6024 -0.6455 -1.5725 -0.1542 1.29 1.1607 -0.0625 -0.864 1.9581 -0.1764 1.6678 40.6427 -10.5148 24.7666 22 2.5971 -1.9626 2.0589 2.2054 -0.351 4.6243 -0.1185 -0.3703 0.1449 0.206 0.0744 -0.5139 -0.0485 0.5654 0.0429 0.4219 -0.0224 -0.3846 0.5071 0.101 0.7186 27.8224 -16.8564 13.151 23 0.3772 -1.0169 0.9055 3.2823 -2.9657 2.6824 0.0214 -0.1627 -0.096 0.1274 0.0861 -0.0338 -0.0234 -0.324 -0.1097 0.2621 -0.0436 -0.0226 0.2355 0.1168 0.1608 13.418 -10.7964 6.0571 24 7.6175 -0.5786 -2.304 4.1896 -1.1443 1.1167 -0.0641 1.6012 -0.5054 -1.1564 -0.2506 1.3113 -0.2408 -1.2169 0.2486 0.3534 0.1489 -0.1208 0.6303 -0.1428 0.4738 7.8148 -23.5777 -1.4136 25 2.7471 3.42 1.2125 4.3186 1.9536 3.7229 -0.1752 -0.3548 0.04 0.1763 -0.0549 -0.5512 0.0587 0.2797 0.1492 0.2119 0.0562 -0.1335 0.17 -0.0188 0.4587 20.9313 -12.4028 3.8049 26 5.6826 -2.9284 1.1489 2.4547 -1.189 3.334 0.0061 -1.1155 -0.617 0.3654 0.356 -0.1426 0.5761 0.3258 -0.2416 0.6177 0.0396 -0.4542 0.7965 0.079 0.6699 27.5621 -14.3009 19.2007 27 3.3157 -3.2146 -1.8057 7.079 -0.6029 6.2592 0.0366 -0.647 -0.0491 0.4605 0.0588 -1.13 -0.2215 1.1279 -0.0771 0.6515 0.0497 -0.6463 1.5913 0.0198 1.2157 43.574 -17.9638 21.0276
Refinement TLS group Show large table (4 x 27) Hide large table ID Refine-ID Refine TLS-ID Selection details 1 X-RAY DIFFRACTION 1 (chain A and resid 102:110)2 X-RAY DIFFRACTION 2 (chain A and resid 111:119)3 X-RAY DIFFRACTION 3 (chain A and resid 120:126)4 X-RAY DIFFRACTION 4 (chain A and resid 127:139)5 X-RAY DIFFRACTION 5 (chain A and resid 140:153)6 X-RAY DIFFRACTION 6 (chain A and resid 154:166)7 X-RAY DIFFRACTION 7 (chain A and resid 167:180)8 X-RAY DIFFRACTION 8 (chain A and resid 181:195)9 X-RAY DIFFRACTION 9 (chain A and resid 196:206)10 X-RAY DIFFRACTION 10 (chain A and resid 207:235)11 X-RAY DIFFRACTION 11 (chain A and resid 236:265)12 X-RAY DIFFRACTION 12 (chain A and resid 266:278)13 X-RAY DIFFRACTION 13 (chain A and resid 279:297)14 X-RAY DIFFRACTION 14 (chain A and resid 298:312)15 X-RAY DIFFRACTION 15 (chain A and resid 313:331)16 X-RAY DIFFRACTION 16 (chain A and resid 332:337)17 X-RAY DIFFRACTION 17 (chain A and resid 338:362)18 X-RAY DIFFRACTION 18 (chain A and