Software | Name | Version | Classification |
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SCALEPACK | | data scalingPHENIX | 1.8.2_1309refinementPDB_EXTRACT | 3.15 | data extractionPHASER | | phasingHKL-2000 | | data reduction | | | | | |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 4HBC Resolution: 1.994→43 Å / FOM work R set: 0.8058 / SU ML: 0.22 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 26.06 / Stereochemistry target values: ML
| Rfactor | Num. reflection | % reflection | Selection details |
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Rfree | 0.2218 | 3230 | 5.09 % | Random selection |
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Rwork | 0.1832 | 60219 | - | - |
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obs | 0.1852 | 63449 | 99.31 % | - |
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL |
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Displacement parameters | Biso max: 180.12 Å2 / Biso mean: 34.05 Å2 / Biso min: 13.95 Å2 |
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Refinement step | Cycle: final / Resolution: 1.994→43 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 6356 | 0 | 54 | 354 | 6764 |
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Biso mean | - | - | 44.01 | 35.9 | - |
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Num. residues | - | - | - | - | 857 |
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Refine LS restraints | Refine-ID | Type | Dev ideal | Number |
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X-RAY DIFFRACTION | f_bond_d0.011 | 6580 | X-RAY DIFFRACTION | f_angle_d1.368 | 8983 | X-RAY DIFFRACTION | f_chiral_restr0.094 | 1063 | X-RAY DIFFRACTION | f_plane_restr0.006 | 1134 | X-RAY DIFFRACTION | f_dihedral_angle_d13.073 | 2297 | | | | | |
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LS refinement shell | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 23 Resolution (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all | % reflection obs (%) |
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1.9942-2.0239 | 0.2741 | 139 | 0.2094 | 2434 | 2573 | 92 | 2.0239-2.0556 | 0.2963 | 132 | 0.2083 | 2593 | 2725 | 99 | 2.0556-2.0893 | 0.3088 | 149 | 0.2042 | 2600 | 2749 | 100 | 2.0893-2.1253 | 0.2464 | 153 | 0.2024 | 2665 | 2818 | 100 | 2.1253-2.1639 | 0.2829 | 126 | 0.1891 | 2574 | 2700 | 100 | 2.1639-2.2056 | 0.2497 | 124 | 0.1926 | 2682 | 2806 | 100 | 2.2056-2.2506 | 0.317 | 141 | 0.2333 | 2607 | 2748 | 100 | 2.2506-2.2995 | 0.2728 | 128 | 0.2267 | 2596 | 2724 | 99 | 2.2995-2.353 | 0.2523 | 150 | 0.2069 | 2676 | 2826 | 100 | 2.353-2.4118 | 0.2559 | 148 | 0.207 | 2582 | 2730 | 100 | 2.4118-2.477 | 0.2538 | 147 | 0.1985 | 2627 | 2774 | 99 | 2.477-2.5499 | 0.3096 | 136 | 0.2068 | 2609 | 2745 | 100 | 2.5499-2.6322 | 0.2325 | 114 | 0.1996 | 2667 | 2781 | 100 | 2.6322-2.7263 | 0.2363 | 152 | 0.1933 | 2591 | 2743 | 100 | 2.7263-2.8354 | 0.273 | 149 | 0.2165 | 2674 | 2823 | 100 | 2.8354-2.9644 | 0.2637 | 151 | 0.2065 | 2603 | 2754 | 100 | 2.9644-3.1207 | 0.2293 | 135 | 0.2068 | 2619 | 2754 | 100 | 3.1207-3.3161 | 0.2124 | 146 | 0.1925 | 2631 | 2777 | 100 | 3.3161-3.5721 | 0.2084 | 159 | 0.1779 | 2638 | 2797 | 100 | 3.5721-3.9313 | 0.1722 | 132 | 0.1686 | 2600 | 2732 | 98 | 3.9313-4.4997 | 0.1588 | 142 | 0.1408 | 2623 | 2765 | 100 | 4.4997-5.6671 | 0.1716 | 140 | 0.1384 | 2656 | 2796 | 100 | 5.6671-43.0093 | 0.1891 | 137 | 0.1714 | 2672 | 2809 | 99 |
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Refinement TLS params. | Method: refined / Refine-ID: X-RAY DIFFRACTION 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) |
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1 | 0.2828 | 0.0124 | -0.1136 | 0.1742 | 0.0243 | 0.4219 | -0.0855 | 0.0874 | -0.0577 | -0.0513 | 0.0222 | -0.049 | -0.3098 | -0.0011 | -0.0034 | 0.4247 | 0.0116 | -0.0419 | 0.2285 | 0.0143 | 0.2038 | 2.5529 | -13.4775 | -14.3363 | 2 | 0.2367 | 0.1791 | -0.0209 | 0.7506 | 0.3753 | 0.3009 | 0.0934 | -0.0736 | -0.0091 | -0.0056 | -0.027 | -0.0185 | -0.0449 | -0.1264 | 0.0003 | 0.1416 | 0.0121 | -0.0215 | 0.2375 | 0.026 | 0.2393 | -8.6234 | -22.4129 | 15.1615 | 3 | 0.081 | -0.0205 | -0.0454 | 0.0486 | 0.0532 | 0.0563 | -0.2451 | 0.0884 | -0.0152 | -0.1673 | 0.0913 | -0.1335 | 0.129 | -0.1382 | -0.0003 | 0.3782 | -0.0473 | -0.0436 | 0.3073 | -0.0058 | 0.2082 | -2.3786 | -39.2854 | -16.6519 | 4 | 0.0475 | -0.0523 | 0.0218 | 0.0355 | -0.0139 | 0.0204 | -0.0815 | -0.0274 | -0.0643 | -0.1781 | 0.0608 | 0.0144 | -0.1042 | -0.0274 | -0.0001 | 0.3731 | -0.0588 | 0.0064 | 0.194 | 0.0022 | 0.1798 | 5.4975 | -30.0573 | -23.2594 | 5 | 0.1189 | 0.1015 | -0.0451 | 0.2377 | -0.0016 | 0.0389 | -0.0948 | -0.0084 | -0.0578 | -0.1198 | 0.067 | -0.0377 | -0.0314 | 0.0172 | 0 | 0.326 | -0.022 | -0.0101 | 0.2245 | -0.0138 | 0.2044 | 6.476 | -33.5481 | -15.4311 | 6 | 0.0221 | 0.0247 | -0.0104 | 0.0302 | -0.0305 | 0.0194 | -0.0109 | 0.1004 | -0.1247 | -0.0571 | -0.0261 | 0.2008 | -0.0949 | -0.1319 | -0.0001 | 0.251 | -0.0468 | -0.0456 | 0.2435 | 0.0159 | 0.2249 | -2.741 | -34.4079 | -12.5925 | 7 | 0.0992 | 0.1294 | -0.0083 | 0.3056 | -0.3126 | 0.6521 | 0.0789 | -0.2342 | 0.1971 | -0.1222 | 0.2036 | -0.076 | 0.2102 | -0.1667 | 0.2321 | 0.0672 | 0.041 | -0.0202 | 0.3107 | 0.0175 | 0.317 | -16.5979 | -31.1741 | 15.1207 | 8 | 0.1484 | -0.0829 | 0.2039 | 1.1579 | -0.2236 | 0.3424 | -0.0352 | 0.048 | 0.1597 | -0.7612 | 0.2246 | 0.1235 | 0.2416 | -0.0902 | 0.1775 | 0.0118 | 0.0211 | -0.1489 | 0.3216 | 0.0117 | 0.3032 | -18.2555 | -34.0726 | 8.3815 | 9 | 0.0535 | 0.1384 | -0.1747 | 0.3911 | -0.5586 | 0.7889 | -0.0962 | -0.1451 | -0.0291 | -0.0794 | 0.2534 | 0.3151 | 0.2425 | -0.2828 | 0.1676 | 0.0423 | 0.0463 | -0.0282 | 0.3801 | 0.0516 | 0.3498 | -23.2478 | -38.3345 | 16.5001 | 10 | 0.0363 | 0.0379 | -0.012 | 0.0682 | -0.0627 | 0.0936 | 0.0964 | -0.0443 | 0.0079 | -0.2335 | -0.0162 | -0.1705 | 0.4151 | -0.0083 | 0.0019 | 0.3315 | -0.0984 | 0.0319 | 0.2677 | -0.0079 | 0.2792 | 1.1737 | -84.4926 | -28.0756 | 11 | 0.0325 | 0.0208 | -0.0611 | 0.2964 | 0.1095 | 0.1445 | -0.0906 | -0.0673 | -0.0632 | 0.0091 | 0.0316 | -0.007 | 0.0776 | -0.0578 | 0 | 0.1974 | -0.0358 | 0.0309 | 0.2018 | 0.0045 | 0.2277 | 2.631 | -80.9746 | -16.3516 | 12 | 0.0042 | -0.0079 | -0.0168 | 0.176 | 0.1666 | 0.1677 | -0.1582 | -0.0355 | 0.0401 | 0.0626 | 0.0586 | -0.0547 | 0.3813 | -0.0668 | -0.0009 | 0.2722 | -0.1037 | 0.054 | 0.252 | 0.0325 | 0.3202 | -5.672 | -84.3062 | -22.8972 | 13 | 0.066 | -0.0389 | -0.0284 | 0.2291 | 0.0134 | 0.013 | -0.1069 | -0.0601 | 0.016 | 0.278 | 0.1083 | 0.0222 | -0.0448 | -0.0878 | -0.0044 | 0.2108 | -0.0441 | 0.01 | 0.2225 | -0.0007 | 0.2687 | 7.6502 | -75.4241 | -14.6263 | 14 | 0.2924 | -0.1515 | -0.0009 | 0.1073 | 0.0145 | 0.039 | -0.1141 | -0.0778 | -0.0694 | -0.3876 | 0.0888 | -0.1708 | 0.238 | -0.0289 | -0.0541 | 0.3596 | -0.1267 | -0.0077 | 0.2724 | 0.0012 | 0.2756 | -1.5953 | -79.939 | -32.5447 | 15 | 0.0369 | -0.0457 | -0.0016 | 0.0388 | -0.0086 | 0.0004 | 0.3456 | 0.3529 | 0.2453 | -0.1553 | -0.0606 | -0.1154 | 0.1194 | 0.009 | 0.0025 | 0.7044 | -0.068 | 0.0846 | 0.342 | 0.0671 | 0.3718 | -0.9999 | -65.1725 | -59.758 | 16 | 0.0664 | -0.0991 | 0.0716 | 0.1121 | -0.1179 | 0.1431 | 0.1248 | 0.0406 | -0.008 | -0.1675 | -0.1322 | -0.0655 | 0.2602 | -0.0546 | -0.0001 | 0.4608 | -0.0822 | 0.0504 | 0.2868 | 0.0044 | 0.3035 | 0.1532 | -71.1579 | -46.948 | 17 | 0.134 | 0.0124 | 0.1333 | 0.0418 | 0.0457 | 0.135 | 0.14 | 0.0148 | 0.0906 | -0.4019 | -0.0572 | 0.0438 | 0.1568 | -0.1193 | -0.0018 | 0.5825 | -0.0462 | 0.0911 | 0.2223 | -0.0034 | 0.2486 | 3.6896 | -73.5769 | -52.4654 | 18 | 0.0438 | 0.0292 | 0.0655 | 0.0845 | -0.0237 | 0.2702 | -0.0431 | -0.0291 | -0.146 | 0.1836 | 0.01 | 0.0026 | -0.3748 | -0.1191 | -0.0118 | 0.2497 | 0.0053 | 0.1119 | 0.2853 | -0.0064 | 0.2914 | -2.4093 | -54.632 | -18.7685 | 19 | 0.1639 | -0.1144 | 0.1552 | 0.4035 | -0.0998 | 0.1487 | -0.0804 | 0.0421 | -0.0175 | 0.1714 | 0.0805 | -0.053 | -0.2028 | -0.0442 | 0 | 0.274 | -0.0321 | 0.0456 | 0.2046 | -0.0258 | 0.2453 | 5.3237 | -61.5139 | -15.5206 | 20 | 0.0495 | 0.05 | 0.027 | 0.2984 | -0.0194 | 0.1059 | -0.0332 | -0.003 | -0.0119 | -0.1417 | 0.0444 | 0.0322 | -0.1128 | -0.1421 | -0.0295 | 0.224 | 0.0048 | 0.0734 | 0.2866 | 0.0382 | 0.2744 | -1.6848 | -59.4647 | -22.7354 | 21 | 0.1335 | -0.0698 | -0.0284 | 0.1899 | -0.0408 | 0.1293 | 0.1032 | -0.115 | -0.0379 | -0.1256 | 0.1669 | -0.1239 | 0.1027 | -0.2189 | 0.0191 | 0.3848 | -0.1591 | -0.0524 | 0.2995 | 0.0298 | 0.2879 | -6.617 | -62.3206 | -53.3682 | 22 | 0.0293 | -0.0828 | 0.0059 | 0.2194 | -0.0116 | 0.0019 | -0.064 | 0.0223 | -0.0887 | 0.2186 | 0.1646 | 0.0349 | -0.0404 | -0.0773 | 0.0121 | 0.1856 | -0.0274 | 0.0686 | 0.3141 | 0.0295 | 0.2569 | -8.8921 | -53.544 | -45.7146 | 23 | 0.3983 | 0.0339 | 0.3575 | 0.3999 | 0.3878 | 0.6094 | 0.0509 | 0.0243 | -0.1502 | 0.082 | 0.103 | 0.0678 | 0.2481 | -0.221 | 0.0673 | 0.1893 | -0.1328 | 0.0424 | 0.4404 | 0.0468 | 0.3112 | -16.8055 | -60.4738 | -47.9888 | 24 | 0.33 | -0.3736 | -0.2857 | 0.4316 | 0.2949 | 0.2407 | -0.216 | 0.057 | -0.0503 | -0.1105 | 0.2361 | -0.0696 | 0.4611 | -0.0255 | -0.0437 | 0.3479 | -0.2223 | -0.0078 | 0.3131 | -0.0101 | 0.2273 | -7.3988 | -61.7054 | -47.7085 | 25 | 0.3237 | -0.3425 | -0.1208 | 0.5213 | 0.2089 | 0.1113 | -0.0943 | 0.2988 | 0.2279 | -0.2251 | 0.3621 | 0.0903 | 0.1348 | -0.487 | 0.2158 | 0.3359 | -0.1608 | -0.1043 | 0.4739 | 0.058 | 0.2299 | -12.645 | -54.1789 | -55.541 |
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Refinement TLS group | ID | Refine-ID | Refine TLS-ID | Selection details | Auth asym-ID | Auth seq-ID |
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1 | X-RAY DIFFRACTION | 1 | chain 'A' and (resid 2 through 114 )A0 | 2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 115 through 209 )A0 | 3 | X-RAY DIFFRACTION | 3 | chain 'B' and (resid 1 through 25 )B0 | 4 | X-RAY DIFFRACTION | 4 | chain 'B' and (resid 26 through 38 )B0 | 5 | X-RAY DIFFRACTION | 5 | chain 'B' and (resid 39 through 95B)B0 | 6 | X-RAY DIFFRACTION | 6 | chain 'B' and (resid 96 through 107 )B0 | 7 | X-RAY DIFFRACTION | 7 | chain 'B' and (resid 108 through 137 )B0 | 8 | X-RAY DIFFRACTION | 8 | chain 'B' and (resid 138 through 187 )B0 | 9 | X-RAY DIFFRACTION | 9 | chain 'B' and (resid 188 through 211 )B0 | 10 | X-RAY DIFFRACTION | 10 | chain 'H' and (resid 2 through 17 )H0 | 11 | X-RAY DIFFRACTION | 11 | chain 'H' and (resid 18 through 74 )H0 | 12 | X-RAY DIFFRACTION | 12 | chain 'H' and (resid 75 through 87 )H0 | 13 | X-RAY DIFFRACTION | 13 | chain 'H' and (resid 88 through 100E)H | | | | | | | | | | | | | | | | | | | | | | | | | |
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