Software Name Version Classification PHENIX(1.21rc1_5127: ???)refinement Aimlessdata scaling XDSdata reduction PHASERphasing
Refinement Method to determine structure : MOLECULAR REPLACEMENT / Resolution : 2.55→82.78 Å / SU ML : 0.5 / Cross valid method : FREE R-VALUE / σ(F) : 1.34 / Phase error : 34.42 / Stereochemistry target values : MLRfactor Num. reflection % reflection Rfree 0.28 646 5.01 % Rwork 0.2532 - - obs 0.2547 12901 99.96 %
Solvent computation Shrinkage radii : 0.9 Å / VDW probe radii : 1.1 Å / Solvent model : FLAT BULK SOLVENT MODELRefinement step Cycle : LAST / Resolution : 2.55→82.78 ÅProtein Nucleic acid Ligand Solvent Total Num. atoms 2576 0 5 0 2581
Refine LS restraints Refine-ID Type Dev ideal Number X-RAY DIFFRACTION f_bond_d0.003 2625 X-RAY DIFFRACTION f_angle_d0.501 3538 X-RAY DIFFRACTION f_dihedral_angle_d12.193 928 X-RAY DIFFRACTION f_chiral_restr0.044 392 X-RAY DIFFRACTION f_plane_restr0.004 454
LS refinement shell Resolution (Å)Rfactor Rfree Num. reflection Rfree Rfactor Rwork Num. reflection Rwork Refine-ID % reflection obs (%)2.55-2.75 0.4158 126 0.3392 2400 X-RAY DIFFRACTION 100 2.75-3.02 0.3761 125 0.3396 2419 X-RAY DIFFRACTION 100 3.02-3.46 0.3642 123 0.3198 2422 X-RAY DIFFRACTION 100 3.46-4.36 0.2519 125 0.241 2453 X-RAY DIFFRACTION 100 4.36-82.78 0.2464 147 0.2129 2561 X-RAY DIFFRACTION 100
Refinement TLS params. Method : refined / Refine-ID : X-RAY DIFFRACTION
Show large table (25 x 20) 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 5.171 1.8974 -1.7496 8.9098 -1.1294 6.538 -0.5245 -0.3499 0.1021 -0.0548 0.2213 -0.692 0.8841 -0.0806 0.0082 0.5896 0.1485 -0.0211 0.7262 -0.1964 0.4742 0.8949 10.1661 -29.7019 2 6.4235 1.0055 -2.5052 2.4659 -0.3296 5.1336 0.2189 0.1225 -0.0301 0.1917 -0.0686 -0.3694 -0.3397 1.1059 -0.2581 0.6667 0.0421 -0.0614 0.6102 -0.1957 0.5493 5.0459 14.9 -23.2488 3 6.0471 -1.4367 5.2087 8.9146 3.8697 7.528 -0.3344 -0.4285 -0.4882 -1.5504 -0.5701 0.7487 -1.3263 -1.5249 0.8131 1.1432 -0.1942 0.2161 1.8075 -0.5077 1.3442 -16.8445 19.4302 -11.984 4 7.4801 -1.0073 -1.1929 3.5064 -3.3314 3.9646 0.4249 0.5371 -0.0107 0.1178 -0.6057 0.5708 -1.2755 0.1261 0.2619 0.5682 0.101 -0.0094 0.6696 -0.2445 0.5893 -8.5397 37.3322 -13.5273 5 3.9252 0.5768 -5.1838 4.5437 -2.5644 7.6192 -0.0814 -0.9019 -0.482 1.1948 -0.8301 -0.1679 -1.0054 0.9074 0.5139 0.9347 -0.3608 0.0856 1.0222 -0.1127 0.7325 -6.4379 36.2542 0.2075 6 1.5133 1.832 2.2119 2.274 2.1747 5.001 0.6213 0.2899 -0.7971 -0.5446 -0.5345 0.9725 -0.2522 -2.0747 -0.1707 0.4892 0.2063 -0.1836 1.0369 -0.3128 0.8793 -8.8319 30.1369 -24.4957 7 4.1793 2.086 -2.4727 3.4429 0.7662 3.1453 -0.4769 0.8811 -1.5862 0.1733 -0.9504 1.332 0.7427 -1.7217 0.689 0.6711 -0.2246 0.3777 1.1157 -0.5013 1.3148 -14.5729 28.9425 -9.9834 8 3.9666 0.7894 -1.5334 1.4482 -1.6449 1.9832 -0.3392 0.4009 -0.826 0.0043 -0.8528 0.2156 0.217 0.026 -2.0291 -0.4069 -0.4592 0.093 1.1948 -0.7914 1.3162 -13.5101 26.1756 -16.5458 9 3.9702 3.8715 0.5006 4.1553 1.9203 9.5004 -0.5985 -1.4416 -0.5556 0.5938 -0.1674 1.3346 0.5174 0.588 0.8751 0.9589 -0.0291 -0.0128 1.3009 0.1983 0.9336 5.302 26.7486 0.9024 10 4.5665 -1.0951 -1.2316 4.1241 0.9799 3.7675 -0.1051 -0.2785 -0.0229 -0.1713 0.3372 -0.2785 -0.0062 0.4634 -0.2065 0.3624 0.0362 -0.0136 0.5603 -0.0622 0.4942 9.0767 29.5926 -16.6144 11 5.1082 -1.3382 1.3907 3.7736 -2.2769 3.6827 -0.2806 0.5048 -0.2342 -0.4368 -0.2716 -2.056 0.0075 1.9613 0.5365 0.4799 -0.1088 0.0389 0.7972 -0.1302 0.7197 17.9684 28.1167 -16.0626 12 1.3218 1.6093 1.2224 7.0365 1.3534 1.4211 -0.2653 0.5022 -1.502 -0.1793 -0.0274 -1.0823 1.6999 0.9756 -0.1781 0.7657 0.4018 0.0669 0.8198 -0.3961 0.8464 18.0285 15.4845 -15.1675 13 4.2024 -2.787 0.0775 4.2912 -0.1464 3.076 -0.0309 -0.4942 0.2118 0.2971 0.3998 -0.1667 -0.1562 0.1536 -0.2834 0.5183 -0.0556 -0.0208 0.6158 -0.0735 0.4873 4.266 33.8935 -13.0181 14 9.1456 -0.7091 0.29 2.269 -3.7198 8.8079 0.1348 -1.2422 -0.3959 0.6577 0.0871 -0.6618 0.1505 0.4823 -0.2058 0.4674 -0.0246 -0.0756 0.6292 -0.0737 0.4572 11.2486 28.5037 -5.0014 15 1.3264 0.8301 -1.8971 0.703 -1.4235 3.0292 0.7739 -0.2302 -0.683 -1.0644 0.6433 0.5363 -0.0765 -0.1497 -0.7419 1.4457 -0.2415 0.1094 1.3962 0.1747 1.1525 6.2425 8.835 -19.4085 16 4.8953 -1.218 1.9207 2.6852 1.7197 2.814 -0.6622 0.642 -0.612 -0.6165 -0.3195 0.1005 0.2504 -0.8749 0.7188 0.6413 -0.0214 -0.0368 0.8416 -0.3167 0.6905 -0.5501 22.9946 -27.0574 17 7.4325 4.2315 -2.8433 3.5311 -4.1732 7.0004 -0.4002 0.4629 -0.2241 -1.1863 0.1501 0.0918 0.8512 -1.3398 0.227 0.7771 0.0815 -0.1398 0.7738 -0.2746 0.5218 -6.0933 18.5329 -33.1228 18 3.5032 1.1825 -2.6112 1.0104 -0.8117 1.9557 0.244 -0.488 0.2837 -0.0066 0.5432 0.2873 0.1668 -1.0967 0.7372 0.1867 -0.088 -0.2786 1.064 -0.3462 1.4275 -15.6575 14.0861 -25.7369 19 7.8401 -0.1367 1.5578 4.5915 -0.1892 3.4111 0.6831 0.6425 0.4993 -0.7484 -0.8318 0.5047 0.1867 -0.0638 0.1329 0.5003 0.0589 0.0821 0.7142 -0.2633 0.4773 7.8338 24.2162 -25.9254 20 5.2747 4.3055 -5.0969 4.2539 -4.435 5.0212 1.0465 -0.6726 -0.3081 0.29 -0.5182 0.9455 -0.4578 0.2119 -0.317 0.572 -0.0099 0.0361 0.7295 -0.0922 0.5856 -3.2078 14.9186 -19.4507
Refinement TLS group Show large table (4 x 20) Hide large table ID Refine-ID Refine TLS-ID Selection details 1 X-RAY DIFFRACTION 1 chain 'B' and (resid 84 through 101 )2 X-RAY DIFFRACTION 2 chain 'B' and (resid 102 through 115 )3 X-RAY DIFFRACTION 3 chain 'B' and (resid 116 through 127 )4 X-RAY DIFFRACTION 4 chain 'C' and (resid 13 through 45 )5 X-RAY DIFFRACTION 5 chain 'C' and (resid 46 through 52 )6 X-RAY DIFFRACTION 6 chain 'C' and (resid 53 through 71 )7 X-RAY DIFFRACTION 7 chain 'C' and (resid 72 through 101 )8 X-RAY DIFFRACTION 8 chain 'C' and (resid 102 through 115 )9 X-RAY DIFFRACTION 9 chain 'C' and (resid 116 through 127 )10 X-RAY DIFFRACTION 10 chain 'A' and (resid 13 through 26 )11 X-RAY DIFFRACTION 11 chain 'A' and (resid 27 through 45 )12 X-RAY DIFFRACTION 12 chain 'A' and (resid 46 through 52 )13 X-RAY DIFFRACTION 13 chain 'A' and (resid 53 through 77 )14 X-RAY DIFFRACTION 14 chain 'A' and (resid 78 through 113 )15 X-RAY DIFFRACTION 15 chain 'A' and (resid 114 through 127 )16 X-RAY DIFFRACTION 16 chain 'B'