Software Name Version Classification PHENIX(1.19.2_4158: ???)refinement Aimlessdata scaling DIALSdata reduction PHASERphasing
Refinement Method to determine structure : MOLECULAR REPLACEMENT / Resolution : 2.1→44.75 Å / SU ML : 0.26 / Cross valid method : FREE R-VALUE / σ(F) : 1.34 / Phase error : 28.63 / Stereochemistry target values : MLRfactor Num. reflection % reflection Rfree 0.2592 1698 4.98 % Rwork 0.2142 - - obs 0.2165 34098 99.9 %
Solvent computation Shrinkage radii : 0.9 Å / VDW probe radii : 1.11 Å / Solvent model : FLAT BULK SOLVENT MODELRefinement step Cycle : LAST / Resolution : 2.1→44.75 ÅProtein Nucleic acid Ligand Solvent Total Num. atoms 4248 0 49 148 4445
Refine LS restraints Refine-ID Type Dev ideal Number X-RAY DIFFRACTION f_bond_d0.002 4438 X-RAY DIFFRACTION f_angle_d0.555 6050 X-RAY DIFFRACTION f_dihedral_angle_d11.617 1545 X-RAY DIFFRACTION f_chiral_restr0.042 664 X-RAY DIFFRACTION f_plane_restr0.004 785
LS refinement shell Resolution (Å)Rfactor Rfree Num. reflection Rfree Rfactor Rwork Num. reflection Rwork Refine-ID % reflection obs (%)2.1-2.16 0.3351 137 0.3283 2661 X-RAY DIFFRACTION 100 2.16-2.23 0.3221 143 0.311 2658 X-RAY DIFFRACTION 100 2.23-2.31 0.3206 144 0.2834 2647 X-RAY DIFFRACTION 100 2.31-2.4 0.2829 138 0.2771 2653 X-RAY DIFFRACTION 100 2.4-2.51 0.3495 135 0.2566 2672 X-RAY DIFFRACTION 100 2.51-2.65 0.3223 139 0.2559 2688 X-RAY DIFFRACTION 100 2.65-2.81 0.277 140 0.2531 2660 X-RAY DIFFRACTION 100 2.81-3.03 0.3016 150 0.2385 2705 X-RAY DIFFRACTION 100 3.03-3.33 0.2458 137 0.2164 2706 X-RAY DIFFRACTION 100 3.33-3.82 0.2447 140 0.1956 2732 X-RAY DIFFRACTION 100 3.82-4.81 0.1978 144 0.1598 2743 X-RAY DIFFRACTION 100 4.81-44.75 0.2363 151 0.18 2875 X-RAY DIFFRACTION 100
Refinement TLS params. Method : refined / Refine-ID : X-RAY DIFFRACTION
Show large table (25 x 17) 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 0.8736 0.8134 0.5877 1.0429 0.4086 0.3525 0.512 -0.8636 -0.08 -0.103 -0.3056 0.2278 0.8454 1.0807 0.4824 -1.5047 -0.2536 0.0127 0.6502 0.0672 0.2512 -0.9742 3.8797 25.2503 2 0.1111 -0.0162 -0.0741 0.0575 0.0776 0.0122 -0.2262 0.3216 0.7011 -0.6087 -0.0298 0.7229 -0.6138 -0.5113 0.0032 0.5051 0.0696 0.048 0.4147 -0.0773 0.3986 -13.1806 9.9978 42.4627 3 2.1167 -1.1301 -0.5112 1.5593 0.6643 1.9314 0.0691 0.0479 0.3711 -0.0606 0.2122 -0.0368 -2.2931 0.6086 0.5261 0.9246 -0.4671 -0.0126 0.4214 0.0025 0.282 0.2819 20.2529 9.752 4 1.7144 0.4603 -0.659 1.1215 -1.6115 1.0905 0.185 0.2398 -0.144 0.7315 -0.2457 0.2202 0.4041 0.1961 -0.1783 0.5592 -0.1185 0.0657 0.121 0.0016 0.3311 -2.3265 22.2593 -24.5201 5 2.0122 -0.3509 -0.8257 1.8919 -0.6767 1.2834 0.0187 0.0982 -0.2014 0.4734 -0.0894 0.5435 0.0021 -0.0424 -0.0531 0.3803 -0.0381 0.1147 0.1934 -0.0341 0.3631 -8.04 24.1879 -29.8243 6 0.961 0.5304 -0.7739 1.3948 -0.5217 1.5195 -0.2404 0.0964 -0.1615 -0.1463 0.3612 -0.1254 0.3463 0.9467 0.1781 0.3226 0.0803 0.0283 0.6632 -0.1392 0.3053 3.9473 -0.5346 0.5397 7 0.1364 0.3824 0.0855 0.7518 0.5981 0.3947 0.021 0.1396 -0.2132 -0.7991 0.0989 0.4984 -0.2397 0.3369 0.0605 0.3584 0.0132 -0.1345 0.4042 0.0222 0.2914 -5.3967 5.856 5.5032 8 0.4291 -0.3112 0.0161 0.8462 0.7851 4.2466 -0.0607 -0.1381 -0.1408 -0.0172 0.2996 -0.067 0.5002 1.0985 0.2021 0.2582 0.0009 0.0012 0.5222 -0.0445 0.315 0.1357 -0.0985 5.2431 9 -0.0509 0.3264 0.3569 0.2588 0.3136 0.3505 -0.1035 0.2183 -0.0128 -0.3471 0.1646 -0.0195 0.0868 -0.2045 -0.0001 0.3954 0.008 0.0837 0.2659 -0.0224 0.3912 0.6719 13.2433 -34.7469 10 0.2939 -0.3298 0.4997 2.3598 0.1755 0.7635 0.0873 -0.0778 -0.0434 0.4657 -0.2592 0.0019 -0.0255 -0.0886 -0.0743 0.4518 -0.0775 0.034 0.2149 0.0276 0.3382 0.5789 11.4735 -24.9176 11 0.9434 0.0744 0.4159 0.6208 0.5533 0.9148 -0.1226 -0.0388 0.0704 -0.3477 -0.0495 -0.4159 0.1845 0.2207 -0.0032 0.4528 0.0236 0.1007 0.2019 0.0401 0.4261 8.0884 9.5351 -33.2077 12 0.4392 0.2512 -0.0407 0.4876 -0.1419 0.0367 -0.146 -0.2421 -0.1325 0.1721 -0.1949 0.3169 0.6659 -0.7533 0 0.5977 -0.0546 0.0032 0.5072 0.0595 0.4521 -11.8062 -0.1917 36.5545 13 0.6876 0.2085 -0.4634 0.4396 -0.0208 0.4662 0.4253 -0.051 -0.3775 -0.4765 -0.7549 0.2067 0.3491 -0.0572 -0.0252 0.4971 0.1444 -0.0902 0.3342 -0.0027 0.3268 -3.1297 -2.5664 26.8795 14 1.5315 0.4269 -0.9438 0.676 -0.3192 0.7888 0.7028 0.2233 0.1747 -0.0425 -0.3615 -0.1854 -0.4607 0.6433 0.117 0.5346 -0.0006 -0.0315 0.4658 0.0136 0.2814 -2.386 8.4832 32.1933 15 0.7296 0.2728 -0.1621 1.7131 0.4808 0.6092 0.2674 0.0727 -0.323 1.1142 0.098 -0.1944 1.4566 0.8128 0.0825 0.6689 0.1758 -0.2483 0.5416 -0.0368 0.3661 -0.4003 -3.3164 37.3901 16 0.1863 -0.1893 -0.3839 0.6425 -0.239 1.4386 -0.0202 0.0522 -0.1054 -0.0772 0.4961 0.0222 -0.6001 0.8049 0.0947 0.2077 -0.008 -0.0191 0.4084 0.0218 0.314 -6.5907 6.7812 38.252 17 0.4127 -0.1485 0.4858 0.0831 -0.171 0.5298 -0.803 -0.6855 -0.0793 0.0592 0.0403 0.239 0.1332 0.6693 -0.18 0.1958 0.2119 -0.1277 1.2644 0.0646 0.3282 7.2252 -0.6112 23.0961
Refinement TLS group Show large table (4 x 17) Hide large table ID Refine-ID Refine TLS-ID Selection details 1 X-RAY DIFFRACTION 1 chain 'N' and (resid 109 through 122 )2 X-RAY DIFFRACTION 2 chain 'N' and (resid 123 through 129 )3 X-RAY DIFFRACTION 3 chain 'L' and (resid 2 through 105 )4 X-RAY DIFFRACTION 4 chain 'L' and (resid 106 through 134 )5 X-RAY DIFFRACTION 5 chain 'L' and (resid 135 through 217 )6 X-RAY DIFFRACTION 6 chain 'H' and (resid 2 through 40 )7 X-RAY DIFFRACTION 7 chain 'H' and (resid 41 through 51 )8 X-RAY DIFFRACTION 8 chain 'H' and (resid 52 through 119 )9 X-RAY DIFFRACTION 9 chain 'H' and (resid 120 through 145 )10 X-RAY DIFFRACTION 10 chain 'H' and (resid 146 through 191 )11 X-RAY DIFFRACTION 11 chain 'H' and (resid 192 through 225 )12 X-RAY DIFFRACTION 12 chain 'N' and (resid 2 through 26 )13 X-RAY DIFFRACTION 13 chain 'N' and (resid 27 through 40 )14 X-RAY DIFFRACTION 14 chain 'N' and (resid 41 through 53 )15 X-RAY DIFFRACTION 15 chain 'N' and (resid 54 through 84 )16 X-RAY DIFFRACTION 16 chain 'N'