Software Name Version Classification HKL-2000data scaling PHENIX1.14_3260refinement PDB_EXTRACT3.27 data extraction HKL-2000data reduction PHENIXphasing
Refinement Method to determine structure : MOLECULAR REPLACEMENTStarting model : 4cmhResolution : 1.607→31.258 Å / SU ML : 0.14 / Cross valid method : THROUGHOUT / σ(F) : 1.35 / Phase error : 20.94 / Stereochemistry target values : MLRfactor Num. reflection % reflection Rfree 0.2179 3045 2.93 % Rwork 0.2052 66212 - obs 0.2056 68212 99.76 %
Solvent computation Shrinkage radii : 0.9 Å / VDW probe radii : 1.11 Å / Solvent model : FLAT BULK SOLVENT MODELDisplacement parameters Biso max : 76.2 Å2 / Biso mean : 29.1244 Å2 / Biso min : 11.86 Å2 Refinement step Cycle : final / Resolution : 1.607→31.258 ÅProtein Nucleic acid Ligand Solvent Total Num. atoms 3270 0 0 520 3790 Biso mean - - - 33.65 - Num. residues - - - - 432
LS refinement shell Refine-ID : X-RAY DIFFRACTION / Rfactor Rfree error : 0
Resolution (Å)Rfactor Rfree Num. reflection Rfree Rfactor Rwork Num. reflection Rwork % reflection obs (%)1.607-1.6472 0.2688 135 0.2686 4468 97 1.6472-1.6917 0.2723 141 0.2459 4680 100 1.6917-1.7415 0.2293 141 0.2328 4645 100 1.7415-1.7977 0.2483 141 0.2228 4678 100 1.7977-1.8619 0.2115 140 0.2199 4643 100 1.8619-1.9365 0.2205 141 0.218 4671 100 1.9365-2.0246 0.2203 142 0.2133 4705 100 2.0246-2.1313 0.2399 142 0.2147 4694 100 2.1313-2.2648 0.2364 143 0.2155 4730 100 2.2648-2.4396 0.2165 143 0.2214 4733 100 2.4396-2.685 0.2195 144 0.2269 4760 100 2.685-3.0732 0.2789 145 0.2119 4788 100 3.0732-3.8708 0.1838 147 0.1796 4868 100 3.8708-31.25 0.1975 155 0.1857 5149 100
Refinement TLS params. Method : refined / Refine-ID : X-RAY DIFFRACTION
Show large table (25 x 13) 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 1.7087 -0.7658 -0.4343 1.6858 0.1636 1.4671 0.0274 0.0097 -0.0256 -0.0138 -0.0291 0.0036 -0.0137 0.0316 0.054 0.1384 0.006 0.0145 0.133 0.0144 0.1451 38.5101 49.9871 90.4207 2 0.6709 -0.0529 0.0635 0.7018 -0.139 0.549 -0.3128 -0.2422 -0.8953 0.1147 -0.0334 -0.2238 0.4983 -0.121 0.3674 0.5197 -0.0189 0.1662 0.3825 -0.0065 0.4958 25.6842 20.5487 102.8842 3 1.9767 0.0046 -0.6465 0.8497 -0.2495 1.3182 -0.2661 0.2892 -0.5229 -0.3197 0.0164 -0.1152 0.5158 -0.219 0.1894 0.4468 -0.0699 0.1327 0.2976 -0.0672 0.3708 20.9906 25.3825 100.3158 4 2.0893 -0.332 -1.3096 0.2491 0.1343 1.1729 0.0707 -0.1869 0.0913 0.127 -0.057 -0.0141 0.0418 0.1711 -0.0837 0.169 0.0009 0.0089 0.1659 0.0018 0.1469 28.5616 57.8849 114.5684 5 1.7162 -0.0164 -0.4039 0.884 0.0438 1.7579 -0.0742 0.0836 0.0968 -0.171 0.0429 -0.0228 -0.1461 -0.1437 -0.0515 0.1722 0.0066 0.0197 0.1426 0.0028 0.145 27.1253 60.6784 102.3903 6 5.8316 2.6597 -0.6776 1.9509 -0.3379 0.6353 0.106 -0.2261 0.3616 0.0276 -0.0709 0.0712 -0.2869 0.0883 -0.1104 0.2173 0.0105 0.0203 0.172 -0.0247 0.1939 27.2949 65.4834 110.3069 7 1.7852 -0.1574 -1.4031 1.445 -0.2071 2.3894 -0.1007 0.0087 -0.1389 0.0058 -0.0135 0.0757 0.0955 -0.074 0.0157 0.1808 -0.0034 0.0152 0.1112 -0.0084 0.1427 23.3256 54.1586 107.9726 8 2.6518 0.0988 -1.4746 1.3112 -0.5313 2.4482 0.0018 -0.1665 0.058 -0.1148 -0.0819 -0.3865 -0.0067 0.327 0.0386 0.181 -0.0208 0.0337 0.1762 -0.0082 0.1934 39.8589 60.363 102.1006 9 0.6702 0.3721 -0.4389 0.5119 -0.6374 0.7571 0.0264 -0.109 -0.1912 -0.05 -0.0917 -0.0156 0.0981 -0.0222 0.0895 0.2245 -0.0164 0.0313 0.1628 0.0056 0.2239 16.803 37.6568 116.5683 10 1.4295 -0.9411 -0.5143 1.4355 -0.0199 0.6533 -0.1011 -0.0634 -0.3598 -0.3568 0.0058 -0.3003 0.3396 0.2164 0.1551 0.3849 0.003 0.1014 0.229 0.0157 0.3939 22.4588 22.488 114.6498 11 0.0114 0.0432 -0.0732 1.694 -1.3901 1.305 -0.0844 -0.3783 -0.3879 0.1346 0.0604 -0.3617 0.2306 0.1903 0.2497 0.3824 0.0595 0.0476 0.4357 0.1032 0.52 28.0986 21.3428 120.745 12 0.9507 -0.439 -0.4964 1.4821 0.377 0.8382 -0.1273 -0.0925 -0.3145 -0.3088 -0.0098 -0.2733 0.4061 0.156 0.1641 0.365 0.0173 0.0945 0.2082 0.0372 0.3547 22.2348 23.6748 115.5027 13 1.4642 -1.0567 -0.6429 2.0431 0.7019 1.6034 -0.117 -0.1312 -0.4794 -0.0532 0.0476 -0.0287 0.4142 -0.0621 0.2524 0.3091 -0.0546 0.0381 0.2286 0.0489 0.3346 15.2666 22.656 123.1823
Refinement TLS group ID Refine-ID Refine TLS-ID Selection details Auth asym-ID Auth seq-ID 1 X-RAY DIFFRACTION 1 chain 'H' and (resid 1 through 120 )H1 - 120 2 X-RAY DIFFRACTION 2 chain 'H' and (resid 121 through 143 )H121 - 143 3 X-RAY DIFFRACTION 3 chain 'H' and (resid 144 through 223 )H144 - 223 4 X-RAY DIFFRACTION 4 chain 'L' and (resid 1 through 25 )L1 - 25 5 X-RAY DIFFRACTION 5 chain 'L' and (resid 26 through 61 )L26 - 61 6 X-RAY DIFFRACTION 6 chain 'L' and (resid 62 through 75 )L62 - 75 7 X-RAY DIFFRACTION 7 chain 'L' and (resid 76 through 90 )L76 - 90 8 X-RAY DIFFRACTION 8 chain 'L' and (resid 91 through 101 )L91 - 101 9 X-RAY DIFFRACTION 9 chain 'L' and (resid 102 through 118 )L102 - 118 10 X-RAY DIFFRACTION 10 chain 'L' and (resid 119 through 150 )L119 - 150 11 X-RAY DIFFRACTION 11 chain 'L' and (resid 151 through 163 )L151 - 163 12 X-RAY DIFFRACTION 12 chain 'L' and (resid 164 through 197 )L164 - 197 13 X-RAY DIFFRACTION 13 chain 'L' and (resid 198 through 212 )L